Pub Date : 2026-01-29eCollection Date: 2026-01-01DOI: 10.1107/S2414314626000751
Rao M Uppu, Frank R Fronczek
The title compound, C8H7Cl2NO2, crystallizes in the triclinic space group P1 with three mol-ecules 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 mol-ecule is quite nonplanar, with the CCNO acetamide plane forming a dihedral angle of 67.56 (5)° with the remainder of the mol-ecule. In the extended structure, the two almost planar mol-ecules form anti-parallel hydrogen-bonded chains through N-H⋯O inter-actions of the acetamide substituents. The N-H group of the nonplanar mol-ecule donates a bifurcated hydrogen bond to the O-H group and a Cl substituent of one of the planar mol-ecules. The O-H groups of all mol-ecules form inter-molecular hydrogen bonds to other O-H groups or carbonyl O atoms. Together, the hydrogen bonds generate a three-dimensional network.
{"title":"<i>N</i>-(3,5-Di-chloro-4-hy-droxy-phen-yl)acetamide.","authors":"Rao M Uppu, Frank R Fronczek","doi":"10.1107/S2414314626000751","DOIUrl":"10.1107/S2414314626000751","url":null,"abstract":"<p><p>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 <i>P</i>1 with three mol-ecules 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 mol-ecule is quite nonplanar, with the CCNO acetamide plane forming a dihedral angle of 67.56 (5)° with the remainder of the mol-ecule. In the extended structure, the two almost planar mol-ecules form anti-parallel hydrogen-bonded chains through N-H⋯O inter-actions of the acetamide substituents. The N-H group of the nonplanar mol-ecule donates a bifurcated hydrogen bond to the O-H group and a Cl substituent of one of the planar mol-ecules. The O-H groups of all mol-ecules form inter-molecular hydrogen bonds to other O-H groups or carbonyl O atoms. Together, the hydrogen bonds generate a three-dimensional network.</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"11 Pt 1","pages":"x260075"},"PeriodicalIF":0.0,"publicationDate":"2026-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12874246/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146145534","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-29eCollection Date: 2026-01-01DOI: 10.1107/S2414314626000763
Sindhu V Bai, Guoqiang Li, Patrick F Mensah, Frank R Fronczek, Rao M Uppu
In the title compound, C10H10ClNO3, the dihedral angles between the chloro-benzene 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 mol-ecules 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-chloro-phenyl 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":"<p><p>In the title compound, C<sub>10</sub>H<sub>10</sub>ClNO<sub>3</sub>, the dihedral angles between the chloro-benzene 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 mol-ecules are linked by N-H⋯O hydrogen bonds involving the acetamide group, forming <i>C</i>(4) chains propagating along the [010] direction.</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"11 Pt 1","pages":"x260076"},"PeriodicalIF":0.0,"publicationDate":"2026-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12874234/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146145506","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-27eCollection Date: 2026-01-01DOI: 10.1107/S2414314626000635
Heiner Detert, Dieter Schollmeyer
The crystal structure of the third isomer of cyclooctenobis-1,2,3-selenadiazoles, C8H8N4Se2, is reported. The mol-ecule is located on a twofold rotation axis. The eight-membered ring adopts a twist-chair conformation with planar heterocycles. C-H⋯N hy-dro-gen bonds connect the mol-ecules into layers parallel to (101).
{"title":"3,14-Diselena-4,5,12,13-tetra-aza-tri-cyclo-[9.3.0.0<sup>2,6</sup>]tetra-deca-1(11),2(6),4,12-tetra-ene.","authors":"Heiner Detert, Dieter Schollmeyer","doi":"10.1107/S2414314626000635","DOIUrl":"10.1107/S2414314626000635","url":null,"abstract":"<p><p>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 mol-ecule is located on a twofold rotation axis. The eight-membered ring adopts a twist-chair conformation with planar heterocycles. C-H⋯N hy-dro-gen bonds connect the mol-ecules into layers parallel to (101).</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"11 Pt 1","pages":"x260063"},"PeriodicalIF":0.0,"publicationDate":"2026-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12874243/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146145485","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The crystal structure of distrontium oxalate tetra-hydroxidocuprate(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 tetra-hydroxidocuprate(II).","authors":"Hibiki Kunisawa, Jun-Ichi Yamaura, Toshihiro Nomura","doi":"10.1107/S241431462600043X","DOIUrl":"10.1107/S241431462600043X","url":null,"abstract":"<p><p>The crystal structure of distrontium oxalate tetra-hydroxidocuprate(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><i>n</i></sub> , has been determined in the triclinic space group <i>P</i>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.</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"11 Pt 1","pages":"x260043"},"PeriodicalIF":0.0,"publicationDate":"2026-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12874257/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146145492","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-16eCollection Date: 2026-01-01DOI: 10.1107/S2414314626000337
Heiner Detert, Dieter Schollmeyer
The monoclinic unit cell of the title compound, C17H24N4O, contains four mol-ecules, 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 mol-ecules within the ribbons, while π-π inter-actions between the phenyl and tetra-zole moieties of different mol-ecules [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-[(1<i>R</i>,3<i>S</i>,4<i>S</i>)-Neomenth-yloxy]phen-yl}-1<i>H</i>-tetra-zole.","authors":"Heiner Detert, Dieter Schollmeyer","doi":"10.1107/S2414314626000337","DOIUrl":"10.1107/S2414314626000337","url":null,"abstract":"<p><p>The monoclinic unit cell of the title compound, C<sub>17</sub>H<sub>24</sub>N<sub>4</sub>O, contains four mol-ecules, two <i>A</i> and two <i>B</i>. In the extended structure, the two similar conformers are connected into <i>A</i>-ribbons and <i>B</i>-ribbons. Three hydrogen bonds connect the mol-ecules within the ribbons, while π-π inter-actions between the phenyl and tetra-zole moieties of different mol-ecules [centroid-centroid distances of 3.5288 (11) and 3.6138 (11) Å] connect the <i>A</i> and <i>B</i> strands; the aromatic rings are nearly coplanar.</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"11 Pt 1","pages":"x260033"},"PeriodicalIF":0.0,"publicationDate":"2026-01-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12874260/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146145521","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-13eCollection Date: 2026-01-01DOI: 10.1107/S2414314626000192
Adriano Bof de Oliveira, Adailton João Bortoluzzi, Alex Fabiani Claro Flores
The title compound, C7H7F3N2O2, which exhibits disorder over the terminal tri-fluoro-methyl 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 mol-ecules are linked by N-H⋯N inter-actions 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-Tri-fluoro-ethyl 5-methyl-1<i>H</i>-pyrazole-3-carboxyl-ate.","authors":"Adriano Bof de Oliveira, Adailton João Bortoluzzi, Alex Fabiani Claro Flores","doi":"10.1107/S2414314626000192","DOIUrl":"10.1107/S2414314626000192","url":null,"abstract":"<p><p>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 tri-fluoro-methyl 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 mol-ecules are linked by N-H⋯N inter-actions into a [010] chain with a <i>C</i> <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.</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"11 Pt 1","pages":"x260019"},"PeriodicalIF":0.0,"publicationDate":"2026-01-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12874250/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146145497","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-11-01DOI: 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 : 2025-11-01DOI: 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 : 2025-11-01DOI: 10.1107/S241431462501020X
Ahlem Linda Boulkedid , Mehdi Boutebdja , Rochdi Ghallab
The title compound contains zigzag polymeric chains built up from nine-coordinated DyIII centers and bridging 5-azaniumylisophthalate ligands.
In the title compound, {[Dy(C8H6NO4)(H2O)5]Cl2·H2O}n the central DyIII atom is nine-coordinated by four oxygen atoms from two symmetry-related chelating carboxylate groups and five water molecules, resulting in a distorted polyhedral geometry best described as ‘muffin’-type by continuous shape measure analysis. The bridging ligands generate infinite [10
] chains and the structure is consolidated by an extensive hydrogen-bonding network and weak π–π stacking interactions.
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标题化合物包含由九个配位的DyIII中心和桥接的5-az - an - ium - yl -间苯二甲酸配体建立的之字形聚合物链。在标题化合物{[Dy(C8H6NO4)(H2O)5]Cl2·H2O}中，中心DyIII原子由两个对称相关的螯合羧酸基团和五个水分子组成的四个氧原子9配位，形成扭曲的多面体几何形状，通过连续形状测量分析，最佳描述为“松饼”型。桥接配体产生无限的[10]链，并通过广泛的氢键网络和弱π -π堆叠相互作用巩固结构。下载：下载高清图片（295KB）下载：下载全尺寸图片
{"title":"catena-Poly[[[pentaaquadysprosium(III)]-μ-5-azaniumylisophthalato] dichloride monohydrate]","authors":"Ahlem Linda Boulkedid , Mehdi Boutebdja , Rochdi Ghallab","doi":"10.1107/S241431462501020X","DOIUrl":"10.1107/S241431462501020X","url":null,"abstract":"<div><div>The title compound contains zigzag polymeric chains built up from nine-coordinated Dy<sup>III</sup> centers and bridging 5-azaniumylisophthalate ligands.</div></div><div><div>In the title compound, {[Dy(C<sub>8</sub>H<sub>6</sub>NO<sub>4</sub>)(H<sub>2</sub>O)<sub>5</sub>]Cl<sub>2</sub>·H<sub>2</sub>O}<sub><em>n</em></sub> the central Dy<sup>III</sup> atom is nine-coordinated by four oxygen atoms from two symmetry-related chelating carboxylate groups and five water molecules, resulting in a distorted polyhedral geometry best described as ‘muffin’-type by continuous shape measure analysis. The bridging ligands generate infinite [10<blockquote><div><figure><img></figure></div></blockquote>] chains and the structure is consolidated by an extensive hydrogen-bonding network and weak π–π stacking interactions.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (295KB)</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":"145753694","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 : 2025-11-01DOI: 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}
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