Pub Date : 2026-01-01Epub Date: 2026-01-29DOI: 10.1107/S2414314626000751
Rao M. Uppu , Frank R. Fronczek
The title compound contains three molecules in the asymmetric unit linked by numerous hydrogen bonds.
The title compound, C8H7Cl2NO2, crystallizes in the triclinic space group P1 with three molecules in the asymmetric unit. Two of them are essentially planar, with mean deviations of 13 non-hydrogen atoms of 0.029 and 0.030 Å, and differ only in the conformation of the O—H hydrogen atom. The third molecule is quite nonplanar, with the CCNO acetamide plane forming a dihedral angle of 67.56 (5)° with the remainder of the molecule. In the extended structure, the two almost planar molecules form antiparallel hydrogen-bonded chains through N—H⋯O interactions of the acetamide substituents. The N—H group of the nonplanar molecule donates a bifurcated hydrogen bond to the O—H group and a Cl substituent of one of the planar molecules. The O—H groups of all molecules form intermolecular hydrogen bonds to other O—H groups or carbonyl O atoms. Together, the hydrogen bonds generate a three-dimensional network.
{"title":"N-(3,5-Dichloro-4-hydroxyphenyl)acetamide","authors":"Rao M. Uppu , Frank R. Fronczek","doi":"10.1107/S2414314626000751","DOIUrl":"10.1107/S2414314626000751","url":null,"abstract":"<div><div>The title compound contains three molecules in the asymmetric unit linked by numerous hydrogen bonds.</div></div><div><div>The title compound, C<sub>8</sub>H<sub>7</sub>Cl<sub>2</sub>NO<sub>2</sub>, crystallizes in the triclinic space group <em>P</em>1 with three molecules in the asymmetric unit. Two of them are essentially planar, with mean deviations of 13 non-hydrogen atoms of 0.029 and 0.030 Å, and differ only in the conformation of the O—H hydrogen atom. The third molecule is quite nonplanar, with the CCNO acetamide plane forming a dihedral angle of 67.56 (5)° with the remainder of the molecule. In the extended structure, the two almost planar molecules form antiparallel hydrogen-bonded chains through N—H⋯O interactions of the acetamide substituents. The N—H group of the nonplanar molecule donates a bifurcated hydrogen bond to the O—H group and a Cl substituent of one of the planar molecules. The O—H groups of all molecules form intermolecular hydrogen bonds to other O—H groups or carbonyl O atoms. Together, the hydrogen bonds generate a three-dimensional network.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (215KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"11 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146145534","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-01Epub Date: 2026-01-27DOI: 10.1107/S2414314626000635
Heiner Detert , Dieter Schollmeyer
A third isomer of cyclooctenobis-1,2,3-selenadiazoles is reported. The molecule is located on a twofold rotation axis and the eight-membered ring adopts a twist-chair conformation with planar heterocycles.
The crystal structure of the third isomer of cyclooctenobis-1,2,3-selenadiazoles, C8H8N4Se2, is reported. The molecule is located on a twofold rotation axis. The eight-membered ring adopts a twist-chair conformation with planar heterocycles. C—H⋯N hydrogen bonds connect the molecules into layers parallel to (101).
{"title":"3,14-Diselena-4,5,12,13-tetraazatricyclo[9.3.0.02,6]tetradeca-1(11),2(6),4,12-tetraene","authors":"Heiner Detert , Dieter Schollmeyer","doi":"10.1107/S2414314626000635","DOIUrl":"10.1107/S2414314626000635","url":null,"abstract":"<div><div>A third isomer of cyclooctenobis-1,2,3-selenadiazoles is reported. The molecule is located on a twofold rotation axis and the eight-membered ring adopts a twist-chair conformation with planar heterocycles.</div></div><div><div>The crystal structure of the third isomer of cyclooctenobis-1,2,3-selenadiazoles, C<sub>8</sub>H<sub>8</sub>N<sub>4</sub>Se<sub>2</sub>, is reported. The molecule is located on a twofold rotation axis. The eight-membered ring adopts a twist-chair conformation with planar heterocycles. C—H⋯N hydrogen bonds connect the molecules into layers parallel to (101).<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (197KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"11 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146145485","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-01Epub Date: 2026-01-16DOI: 10.1107/S2414314626000337
Heiner Detert , Dieter Schollmeyer
The monoclinic unit cell of the title compound contains four molecules, two A and two B. In the extended structure, the two similar conformers are connected into A-ribbons and B-ribbons. Three hydrogen bonds connect the molecules within the ribbons, while π–π interactions between the phenyl and tetrazole moieties of different molecules connect the A and B strands; the aromatic rings are nearly coplanar.
The monoclinic unit cell of the title compound, C17H24N4O, contains four molecules, two A and two B. In the extended structure, the two similar conformers are connected into A-ribbons and B-ribbons. Three hydrogen bonds connect the molecules within the ribbons, while π–π interactions between the phenyl and tetrazole moieties of different molecules [centroid–centroid distances of 3.5288 (11) and 3.6138 (11) Å] connect the A and B strands; the aromatic rings are nearly coplanar.
{"title":"5-{4-[(1R,3S,4S)-Neomenthyloxy]phenyl}-1H-tetrazole","authors":"Heiner Detert , Dieter Schollmeyer","doi":"10.1107/S2414314626000337","DOIUrl":"10.1107/S2414314626000337","url":null,"abstract":"<div><div>The monoclinic unit cell of the title compound contains four molecules, two <em>A</em> and two <em>B</em>. In the extended structure, the two similar conformers are connected into <em>A</em>-ribbons and <em>B</em>-ribbons. Three hydrogen bonds connect the molecules within the ribbons, while π–π interactions between the phenyl and tetrazole moieties of different molecules connect the <em>A</em> and <em>B</em> strands; the aromatic rings are nearly coplanar.</div></div><div><div>The monoclinic unit cell of the title compound, C<sub>17</sub>H<sub>24</sub>N<sub>4</sub>O, contains four molecules, two <em>A</em> and two <em>B</em>. In the extended structure, the two similar conformers are connected into <em>A</em>-ribbons and <em>B</em>-ribbons. Three hydrogen bonds connect the molecules within the ribbons, while π–π interactions between the phenyl and tetrazole moieties of different molecules [centroid–centroid distances of 3.5288 (11) and 3.6138 (11) Å] connect the <em>A</em> and <em>B</em> strands; the aromatic rings are nearly coplanar.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (179KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"11 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146145521","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Sr2Cu(OH)4(C2O4) is made up from edge-sharing {SrO4(OH)4} polyhedra decorated by {Cu(OH)4} units and oxalate groups.
The crystal structure of distrontium oxalate tetrahydroxidocuprate(II) or poly[tetra-μ-hydroxido-μ6-oxalato-copperdistrontium], Sr2(C2O4)[Cu(OH)4] or [Sr2Cu(C2O4)(OH)4]n, has been determined in the triclinic space group P1. The asymmetric unit contains one Sr, one Cu, two hydroxide groups, and half of an oxalate anion. By application of inversion symmetry, a square-planar {Cu(OH)4} unit and a complete oxalate anion are generated. The structure consists of a three-dimensional framework of edge-sharing {SrO4(OH)4} polyhedra decorated by {Cu(OH)4} units and oxalate groups. Only weak hydrogen bonds are observed within the framework.
{"title":"Distrontium oxalate tetrahydroxidocuprate(II)","authors":"Hibiki Kunisawa , Jun-ichi Yamaura , Toshihiro Nomura","doi":"10.1107/S241431462600043X","DOIUrl":"10.1107/S241431462600043X","url":null,"abstract":"<div><div>Sr<sub>2</sub>Cu(OH)<sub>4</sub>(C<sub>2</sub>O<sub>4</sub>) is made up from edge-sharing {SrO<sub>4</sub>(OH)<sub>4</sub>} polyhedra decorated by {Cu(OH)<sub>4</sub>} units and oxalate groups.</div></div><div><div>The crystal structure of distrontium oxalate tetrahydroxidocuprate(II) or poly[tetra-μ-hydroxido-μ<sub>6</sub>-oxalato-copperdistrontium], Sr<sub>2</sub>(C<sub>2</sub>O<sub>4</sub>)[Cu(OH)<sub>4</sub>] or [Sr<sub>2</sub>Cu(C<sub>2</sub>O<sub>4</sub>)(OH)<sub>4</sub>]<sub><em>n</em></sub>, has been determined in the triclinic space group <em>P</em>1. The asymmetric unit contains one Sr, one Cu, two hydroxide groups, and half of an oxalate anion. By application of inversion symmetry, a square-planar {Cu(OH)<sub>4</sub>} unit and a complete oxalate anion are generated. The structure consists of a three-dimensional framework of edge-sharing {SrO<sub>4</sub>(OH)<sub>4</sub>} polyhedra decorated by {Cu(OH)<sub>4</sub>} units and oxalate groups. Only weak hydrogen bonds are observed within the framework.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (185KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"11 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146145492","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-01Epub Date: 2026-01-29DOI: 10.1107/S2414314626000763
Sindhu V. Bai , Guoqiang Li , Patrick F. Mensah , Frank R. Fronczek , Rao M. Uppu
In the title compound, the dihedral angles between the chlorobenzene ring and the acetamide and acetate planes are 40.70 (8) and 88.07 (8)°, respectively; the acetamide and acetate planes make a dihedral angle of 51.39 (9)°. In the extended structure, the molecules are linked by N—H⋯O hydrogen bonds involving the acetamide group, forming C(4) chains propagating along the [010] direction.
In the title compound, C10H10ClNO3, the dihedral angles between the chlorobenzene ring and the acetamide and acetate planes are 40.70 (8) and 88.07 (8)°, respectively; the acetamide and acetate planes make a dihedral angle of 51.39 (9)°. In the extended structure, the molecules are linked by N—H⋯O hydrogen bonds involving the acetamide group, forming C(4) chains propagating along the [010] direction.
{"title":"4-Acetamido-3-chlorophenyl acetate","authors":"Sindhu V. Bai , Guoqiang Li , Patrick F. Mensah , Frank R. Fronczek , Rao M. Uppu","doi":"10.1107/S2414314626000763","DOIUrl":"10.1107/S2414314626000763","url":null,"abstract":"<div><div>In the title compound, the dihedral angles between the chlorobenzene ring and the acetamide and acetate planes are 40.70 (8) and 88.07 (8)°, respectively; the acetamide and acetate planes make a dihedral angle of 51.39 (9)°. In the extended structure, the molecules are linked by N—H⋯O hydrogen bonds involving the acetamide group, forming <em>C</em>(4) chains propagating along the [010] direction.</div></div><div><div>In the title compound, C<sub>10</sub>H<sub>10</sub>ClNO<sub>3</sub>, the dihedral angles between the chlorobenzene ring and the acetamide and acetate planes are 40.70 (8) and 88.07 (8)°, respectively; the acetamide and acetate planes make a dihedral angle of 51.39 (9)°. In the extended structure, the molecules are linked by N—H⋯O hydrogen bonds involving the acetamide group, forming <em>C</em>(4) chains propagating along the [010] direction.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (216KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"11 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146145506","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-01Epub Date: 2026-01-13DOI: 10.1107/S2414314626000192
Adriano Bof de Oliveira , Adailton João Bortoluzzi , Alex Fabiani Claro Flores
The title compound, which exhibits disorder over the terminal trifluoromethyl and methyl entities, is close to planar with the r.m.s. deviation for the non-H/-F atoms being 0.038 Å. In the crystal, the molecules are linked by N—H⋯N interactions into a [010] chain with a C11(3) motif.
The title compound, C7H7F3N2O2, which exhibits disorder over the terminal trifluoromethyl and methyl entities, is close to planar with the r.m.s. deviation for the non-H/-F atoms being 0.038 Å. In the crystal, the molecules are linked by N—H⋯N interactions into a [010] chain with a C11(3) motif. The Hirshfeld surface fingerprint plot analysis indicates that the major contributions for the crystal packing are from H⋯F/F⋯H (31.2%), H⋯H (15.9%), H⋯O/O⋯H (15.3%) and H⋯N/N⋯H (10.1%) contacts.
{"title":"2,2,2-Trifluoroethyl 5-methyl-1H-pyrazole-3-carboxylate","authors":"Adriano Bof de Oliveira , Adailton João Bortoluzzi , Alex Fabiani Claro Flores","doi":"10.1107/S2414314626000192","DOIUrl":"10.1107/S2414314626000192","url":null,"abstract":"<div><div>The title compound, which exhibits disorder over the terminal trifluoromethyl and methyl entities, is close to planar with the r.m.s. deviation for the non-H/-F atoms being 0.038 Å. In the crystal, the molecules are linked by N—H⋯N interactions into a [010] chain with a <em>C</em><sub>1</sub><sup>1</sup>(3) motif.</div></div><div><div>The title compound, C<sub>7</sub>H<sub>7</sub>F<sub>3</sub>N<sub>2</sub>O<sub>2</sub>, which exhibits disorder over the terminal trifluoromethyl and methyl entities, is close to planar with the r.m.s. deviation for the non-H/-F atoms being 0.038 Å. In the crystal, the molecules are linked by N—H⋯N interactions into a [010] chain with a <em>C</em><sub>1</sub><sup>1</sup>(3) motif. The Hirshfeld surface fingerprint plot analysis indicates that the major contributions for the crystal packing are from H⋯F/F⋯H (31.2%), H⋯H (15.9%), H⋯O/O⋯H (15.3%) and H⋯N/N⋯H (10.1%) contacts.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (199KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"11 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146145497","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-11-01Epub Date: 2025-11-06DOI: 10.1107/S241431462500954X
Ismael Angel-Nieto , Rosa Elena Arroyo-Carmona , Aarón Pérez-Benítez , Sylvain Bernès
The crystal structure of a reagent frequently used for the preparation of buffer solutions is reported, showing that the molecule lies on a crystallographic mirror plane, and has a bent conformation.
The title compound, C11H26N2O6, used for the preparation of buffer solutions and high-nuclearity coordination complexes, crystallizes with a half molecule in the asymmetric unit. The full molecule is completed through mirror symmetry m in the space group Pnma. The molecular shape is bent and, as a consequence, some H atoms are disordered to avoid too short H⋯H intramolecular contacts. Molecules in the crystal are linked via O—H⋯N and N—H⋯O hydrogen bonds, forming chains along [100], which are further packed through other O—H⋯O hydrogen bonds between hydroxy groups. The here-reported structure probably represents the less-stable form in a set of polymorphs.
{"title":"N,N′-Bis[tris(hydroxymethyl)methyl]propane-1,3-diamine (bis-tris propane)","authors":"Ismael Angel-Nieto , Rosa Elena Arroyo-Carmona , Aarón Pérez-Benítez , Sylvain Bernès","doi":"10.1107/S241431462500954X","DOIUrl":"10.1107/S241431462500954X","url":null,"abstract":"<div><div>The crystal structure of a reagent frequently used for the preparation of buffer solutions is reported, showing that the molecule lies on a crystallographic mirror plane, and has a bent conformation.</div></div><div><div>The title compound, C<sub>11</sub>H<sub>26</sub>N<sub>2</sub>O<sub>6</sub>, used for the preparation of buffer solutions and high-nuclearity coordination complexes, crystallizes with a half molecule in the asymmetric unit. The full molecule is completed through mirror symmetry <em>m</em> in the space group <em>Pnma</em>. The molecular shape is bent and, as a consequence, some H atoms are disordered to avoid too short H⋯H intramolecular contacts. Molecules in the crystal are linked <em>via</em> O—H⋯N and N—H⋯O hydrogen bonds, forming chains along [100], which are further packed through other O—H⋯O hydrogen bonds between hydroxy groups. The here-reported structure probably represents the less-stable form in a set of polymorphs.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (326KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 11","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145753773","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-11-01Epub Date: 2025-11-14DOI: 10.1107/S2414314625010077
Allison Kester , Taylor King , Marcus R. Bond
In the title molecule, an isomer of acetaminophen, the acetamide plane is perpendicular to the phenyl ring plane with the –NH2 group directed outward, in contrast to an in vacuo DFT geometry optimization in which the –NH2 group is directed inward.
In the title molecule, C8H9NO2, which is an isomer of acetaminophen [N-(4-hydroxyphenyl)acetamide], the acetamide group plane subtends a dihedral angle of 89.95 (5)° with respect to the phenyl ring plane with the –NH2 group directed outward, in contrast to an in vacuo DFT geometry optimization in which the –NH2 group is directed inward. In the extended structure, N—H⋯O hydrogen bonds organize molecules into stacks propagating along [100], with additional hydrogen bonding linking neighboring parallel stacks. A survey of known structures indicates that the structures of 2-phenylacetamide molecules with any substitution at the 4-position on the phenyl ring can demonstrate different orientations for the acetamide group ranging from the –NH2 group directed almost completely outward to the –NH2 group directed almost completely inward.
{"title":"2-(4-Hydroxyphenyl)acetamide","authors":"Allison Kester , Taylor King , Marcus R. Bond","doi":"10.1107/S2414314625010077","DOIUrl":"10.1107/S2414314625010077","url":null,"abstract":"<div><div>In the title molecule, an isomer of acetaminophen, the acetamide plane is perpendicular to the phenyl ring plane with the –NH<sub>2</sub> group directed outward, in contrast to an <em>in vacuo</em> DFT geometry optimization in which the –NH2 group is directed inward.</div></div><div><div>In the title molecule, C<sub>8</sub>H<sub>9</sub>NO<sub>2</sub>, which is an isomer of acetaminophen [<em>N</em>-(4-hydroxyphenyl)acetamide], the acetamide group plane subtends a dihedral angle of 89.95 (5)° with respect to the phenyl ring plane with the –NH<sub>2</sub> group directed outward, in contrast to an <em>in vacuo</em> DFT geometry optimization in which the –NH<sub>2</sub> group is directed inward. In the extended structure, N—H⋯O hydrogen bonds organize molecules into stacks propagating along [100], with additional hydrogen bonding linking neighboring parallel stacks. A survey of known structures indicates that the structures of 2-phenylacetamide molecules with any substitution at the 4-position on the phenyl ring can demonstrate different orientations for the acetamide group ranging from the –NH<sub>2</sub> group directed almost completely outward to the –NH<sub>2</sub> group directed almost completely inward.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (183KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 11","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145753693","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-11-01Epub Date: 2025-11-21DOI: 10.1107/S241431462501003X
Erik Rakovský , Lenin Thulluvan Valappil , Yogeswara Rao Pateda , Lenka Bartošová , Jana Chrappová
The ZnII atom in the title compound has distorted octahedral N2O4 coordination geometry. The intermolecular interactions in the crystal structure consist of O–H⋯O and weak C–H⋯O hydrogen bonds.
The title compound, [Zn(C6H12NO4)2]·H2O, crystallizes in the monoclinic space group P21/c with one formula unit per asymmetric unit. The ZnII atom is coordinated by a tertiary amine N atom, a carboxylate O atom and a hydroxy O atom from each of two bicine ligands, forming a distorted octahedral coordination environment. Intermolecular interactions consist of O—H⋯O and weak C—H⋯O hydrogen bonds forming a three-dimensional supramolecular network.
{"title":"Bis{2-[bis(2-hydroxyethyl)amino]acetato}zinc(II) monohydrate","authors":"Erik Rakovský , Lenin Thulluvan Valappil , Yogeswara Rao Pateda , Lenka Bartošová , Jana Chrappová","doi":"10.1107/S241431462501003X","DOIUrl":"10.1107/S241431462501003X","url":null,"abstract":"<div><div>The Zn<sup>II</sup> atom in the title compound has distorted octahedral N<sub>2</sub>O<sub>4</sub> coordination geometry. The intermolecular interactions in the crystal structure consist of O–H⋯O and weak C–H⋯O hydrogen bonds.</div></div><div><div>The title compound, [Zn(C<sub>6</sub>H<sub>12</sub>NO<sub>4</sub>)<sub>2</sub>]·H<sub>2</sub>O, crystallizes in the monoclinic space group <em>P</em>2<sub>1</sub>/<em>c</em> with one formula unit per asymmetric unit. The Zn<sup>II</sup> atom is coordinated by a tertiary amine N atom, a carboxylate O atom and a hydroxy O atom from each of two bicine ligands, forming a distorted octahedral coordination environment. Intermolecular interactions consist of O—H⋯O and weak C—H⋯O hydrogen bonds forming a three-dimensional supramolecular network.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (230KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 11","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145753775","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
In the bis-chelated mononuclear nickel(II) title complex with benzohydrazide ligands bearing an allyloxy group, the nickel(II) atom exhibits a slightly distorted square-planar coordination environment with the metal located on a crystallographic center of symmetry that induces a trans configuration of the N,O chelating ligands..
In the mononuclear title complex, [Ni(C14H17N2O2)2], the nickel(II) atom exhibits a slightly distorted square-planar coordination environment with the metal located on a crystallographic center of symmetry that induces a trans configuration of the N,O chelating ligands. In the crystal, weak C—H⋯O and C—H⋯π interactions consolidate the packing.
{"title":"Bis[N′-(2-methylpropylidene)-4-(prop-2-en-1-yloxy)benzohydrazidato-κ2N′,O]nickel(II)","authors":"Sultana Shakila Khan , Md. Belayet Hossain Howlader , Md. Chanmiya Sheikh , Ryuta Miyatake , Ennio Zangrando","doi":"10.1107/S2414314625009885","DOIUrl":"10.1107/S2414314625009885","url":null,"abstract":"<div><div>In the bis-chelated mononuclear nickel(II) title complex with benzohydrazide ligands bearing an allyloxy group, the nickel(II) atom exhibits a slightly distorted square-planar coordination environment with the metal located on a crystallographic center of symmetry that induces a <em>trans</em> configuration of the <em>N</em>,<em>O</em> chelating ligands..</div></div><div><div>In the mononuclear title complex, [Ni(C<sub>14</sub>H<sub>17</sub>N<sub>2</sub>O<sub>2</sub>)<sub>2</sub>], the nickel(II) atom exhibits a slightly distorted square-planar coordination environment with the metal located on a crystallographic center of symmetry that induces a <em>trans</em> configuration of the <em>N</em>,<em>O</em> chelating ligands. In the crystal, weak C—H⋯O and C—H⋯π interactions consolidate the packing.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (226KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 11","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145753776","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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