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}
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}
Pub Date : 2025-11-01DOI: 10.1107/S2414314625010399
Xinyu Liang , Changzeng Fan , Bin Wen , Lifeng Zhang
The title quaternary intermetallic material is a new γ-brass obtained using a high-pressure sintering process.
A mixture with the initial chemical composition Al59Cr21Fe10Si10 was subjected to high-pressure sintering, resulting in the unexpected synthesis of an intermetallic compound with the composition Al48.18Cr22.78Fe4.04Si3, which adopts the Cr0.88Fe0.12Ga structure type in the space group R3m. Structural analysis indicates that Al, Cr and Fe jointly occupy a special position (Wyckoff site 18h), with refined site occupancy factors of 0.676 (6), 0.17 (2) and 0.16 (2), respectively. Cr and Fe share another special position (Wyckoff site 3b), with refined site occupancy factors of 0.60 (6) and 0.40 (6), respectively. Other atoms in the crystal (Al and Si) fully occupy their sites.
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标题四元金属间材料是采用高压烧结工艺制备的新型γ-黄铜。将初始化学成分为Al59Cr21Fe10Si10的混合物进行高压烧结，意外合成了成分为Al48.18Cr22.78Fe4.04Si3的金属间化合物，该化合物在R3m空间群中采用Cr0.88Fe0.12Ga结构类型。结构分析表明，Al、Cr和Fe共同占据一个特殊位置（Wyckoff site 18h），其精细化占据因子分别为0.676(6)、0.17(2)和0.16(2)。Cr和Fe共享另一个特殊位置（Wyckoff site 3b），其精炼场地占用系数分别为0.60(6)和0.40(6)。晶体中的其他原子（Al和Si）完全占据了它们的位置。下载：下载高清图片（139KB）下载：下载全尺寸图片
{"title":"Al48.18Cr22.78Fe4.04Si3","authors":"Xinyu Liang , Changzeng Fan , Bin Wen , Lifeng Zhang","doi":"10.1107/S2414314625010399","DOIUrl":"10.1107/S2414314625010399","url":null,"abstract":"<div><div>The title quaternary intermetallic material is a new γ-brass obtained using a high-pressure sintering process.</div></div><div><div>A mixture with the initial chemical composition Al<sub>59</sub>Cr<sub>21</sub>Fe<sub>10</sub>Si<sub>10</sub> was subjected to high-pressure sintering, resulting in the unexpected synthesis of an intermetallic compound with the composition Al<sub>48.18</sub>Cr<sub>22.78</sub>Fe<sub>4.04</sub>Si<sub>3</sub>, which adopts the Cr<sub>0.88</sub>Fe<sub>0.12</sub>Ga structure type in the space group <em>R</em>3<em>m</em>. Structural analysis indicates that Al, Cr and Fe jointly occupy a special position (Wyckoff site 18<em>h</em>), with refined site occupancy factors of 0.676 (6), 0.17 (2) and 0.16 (2), respectively. Cr and Fe share another special position (Wyckoff site 3<em>b</em>), with refined site occupancy factors of 0.60 (6) and 0.40 (6), respectively. Other atoms in the crystal (Al and Si) fully occupy their sites.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (139KB)</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":"145753691","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/S2414314625010478
Erin Van Rooyen , Eric Cyriel Hosten , Richard Betz
The title compound is the hydrochloride salt of the ethyl ester of l-valine. Intermolecular interactions connect the entities of the asymmetric unit into sheets lying parallel the the bc plane.
The title compound [systematic name: (2S)-1-ethoxy-3-methyl-1-oxobutan-2-aminium chloride], C7H16NO2+·Cl−, is the hydrochloride salt of the ethyl ester of l-valine. In the crystal, classical hydrogen bonds of the N—H⋯Cl type are observed alongside C—H⋯O and C—H⋯Cl contacts, connecting the entities of the asymmetric unit into sheets lying perpendicular to the crystallographic a axis.
{"title":"l-Valine ethyl ester hydrochloride","authors":"Erin Van Rooyen , Eric Cyriel Hosten , Richard Betz","doi":"10.1107/S2414314625010478","DOIUrl":"10.1107/S2414314625010478","url":null,"abstract":"<div><div>The title compound is the hydrochloride salt of the ethyl ester of <span>l</span>-valine. Intermolecular interactions connect the entities of the asymmetric unit into sheets lying parallel the the <em>bc</em> plane.</div></div><div><div>The title compound [systematic name: (2<em>S</em>)-1-ethoxy-3-methyl-1-oxobutan-2-aminium chloride], C<sub>7</sub>H<sub>16</sub>NO<sub>2</sub><sup>+</sup>·Cl<sup>−</sup>, is the hydrochloride salt of the ethyl ester of <span>l</span>-valine. In the crystal, classical hydrogen bonds of the N—H⋯Cl type are observed alongside C—H⋯O and C—H⋯Cl contacts, connecting the entities of the asymmetric unit into sheets lying perpendicular to the crystallographic <em>a</em> axis.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (193KB)</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":"145753772","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/S2414314625009472
Mari Grobbelaar , Eric Cyriel Hosten , Richard Betz
The title compound is a hydrated, partially protected derivative of d-glucopyranose. Intermolecular interactions connect the entities of the asymmetric unit to a three-dimensional network.
The title compound, C14H18O6·H2O, is a partially protected derivative of d-glucopyranose. The asymmetric unit contains one sugar molecule and one water molecule of crystallization. Classical hydrogen bonds of the O—H⋯O type form a cooperative set and are observed next to a C—H⋯O(water) contact, connecting the entities of the asymmetric unit into a three-dimensional network.
{"title":"Methyl 4,6-O-benzylidene-α-d-glucopyranoside monohydrate","authors":"Mari Grobbelaar , Eric Cyriel Hosten , Richard Betz","doi":"10.1107/S2414314625009472","DOIUrl":"10.1107/S2414314625009472","url":null,"abstract":"<div><div>The title compound is a hydrated, partially protected derivative of <span>d</span>-glucopyranose. Intermolecular interactions connect the entities of the asymmetric unit to a three-dimensional network.</div></div><div><div>The title compound, C<sub>14</sub>H<sub>18</sub>O<sub>6</sub>·H<sub>2</sub>O, is a partially protected derivative of <span>d</span>-glucopyranose. The asymmetric unit contains one sugar molecule and one water molecule of crystallization. Classical hydrogen bonds of the O—H⋯O type form a cooperative set and are observed next to a C—H⋯O(water) contact, connecting the entities of the asymmetric unit into a three-dimensional network.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (250KB)</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":"145753780","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/S2414314625009393
Galal H. Elgemeie , Nadia H. Metwally , El-shimaa S. M. Abd Al-latif , Peter G. Jones
In the title compound, much of the molecule (excluding the pyridinic ring) is approximately planar. In the extended structure, various hydrogen bonds combine to form a layer structure parallel to (111).
In the title compound, C27H23ClN6O3·C3H7NO, much of the molecule is approximately planar, excluding the pyridinic ring, which is almost perpendicular to this plane, and the sp3 atoms of the modified xanthene system. The diazene group is E-configured. In the extended structure, two hydrogen bonds of the type N—H⋯O and one N—H⋯Cl combine to form a layer structure parallel to (111). The solvent is severely disordered and this necessitated the use of SQUEEZE for a reliable refinement.
{"title":"(E)-2,4-Diamino-5-{7-[(4-chlorophenyl)diazenyl]-3,3-dimethyl-1-oxo-2,3,4,9-tetrahydro-1H-xanthen-9-yl}-6-oxo-1,6-dihydropyridine-3-carbonitrile dimethylformamide monosolvate","authors":"Galal H. Elgemeie , Nadia H. Metwally , El-shimaa S. M. Abd Al-latif , Peter G. Jones","doi":"10.1107/S2414314625009393","DOIUrl":"10.1107/S2414314625009393","url":null,"abstract":"<div><div>In the title compound, much of the molecule (excluding the pyridinic ring) is approximately planar. In the extended structure, various hydrogen bonds combine to form a layer structure parallel to (111).</div></div><div><div>In the title compound, C<sub>27</sub>H<sub>23</sub>ClN<sub>6</sub>O<sub>3</sub>·C<sub>3</sub>H<sub>7</sub>NO, much of the molecule is approximately planar, excluding the pyridinic ring, which is almost perpendicular to this plane, and the <em>sp</em><sup>3</sup> atoms of the modified xanthene system. The diazene group is <em>E</em>-configured. In the extended structure, two hydrogen bonds of the type N—H⋯O and one N—H⋯Cl combine to form a layer structure parallel to (111). The solvent is severely disordered and this necessitated the use of SQUEEZE for a reliable refinement.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (245KB)</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":"145753690","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/S2414314625009794
Lubabalo Ndima , Eric Cyriel Hosten , Richard Betz
The title compound is a derivative of cyclohexanecarboxylic acid bearing a hydroxyl group in its α-position and is a polymorph of the previously reported monoclinic form.
The asymmetric unit of the title compound, C7H12O3, an α-hydroxycarboxylic acid, contains two complete molecules. In the extended structure, O—H⋯O hydrogen bonds connect the molecules into sheets lying perpendicular to the crystallographic b axis.
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