IUCrDataPub Date : 2024-11-01DOI: 10.1107/S2414314624011210
Lubabalo Ndima , Eric Cyriel Hosten , Richard Betz
{"title":"Triphenylphosphonium trichlorido(triphenylphosphane-κP)cobaltate(II) benzene disolvate","authors":"Lubabalo Ndima , Eric Cyriel Hosten , Richard Betz","doi":"10.1107/S2414314624011210","DOIUrl":"10.1107/S2414314624011210","url":null,"abstract":"<div><div>The central atom of the complex anion is coordinated by one triphenylphosphane and three chlorido ligands. The negative charge is balanced by a triphenylphosphonium cation. Two benzene solvent molecules are also present in the asymmetric unit.</div></div><div><div>The solvated title compound, (C<sub>18</sub>H<sub>16</sub>P)[CoCl<sub>3</sub>(C<sub>18</sub>H<sub>15</sub>P)]·2C<sub>6</sub>H<sub>6</sub>, is the triphenylphosphonium salt of an anionic Co<sup>II</sup> chlorido coordination compound; the asymmetric unit features an ion-pair and two benzene solvent molecules. One of the solvent molecules shows rotational disorder. C—H⋯Cl and P—H⋯Cl contacts connect the individual constituents into infinite chains extending parallel to [010].<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (406KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 11","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11618865/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142796769","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}
IUCrDataPub Date : 2024-11-01DOI: 10.1107/S241431462401126X
Tashonda M. Vaughn , Saneei Soheil , Olalekan M. Ogundele , Frank R. Fronczek , Rao M. Uppu
{"title":"3,5,6-Trichloropyridin-2-ol","authors":"Tashonda M. Vaughn , Saneei Soheil , Olalekan M. Ogundele , Frank R. Fronczek , Rao M. Uppu","doi":"10.1107/S241431462401126X","DOIUrl":"10.1107/S241431462401126X","url":null,"abstract":"<div><div>The title compound is almost planar. In the crystal, the molecules form centrosymmetric hydrogen-bonded dimers through pairwise O—H⋯N interactions to generate <em>R</em><sup>2</sup><sub>2</sub>(8) loops.</div></div><div><div>The title compound, C<sub>5</sub>H<sub>2</sub>Cl<sub>3</sub>NO, is almost planar. In the crystal, the molecules form centrosymmetric hydrogen-bonded dimers through pairwise O—H⋯N interactions to generate <em>R</em><sup>2</sup><sub>2</sub>(8) loops.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (298KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 11","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11618871/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142796762","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}
IUCrDataPub Date : 2024-11-01DOI: 10.1107/S2414314624010617
Joshua Birch , Eric Cyriel Hosten , Richard Betz
{"title":"Tris(4-chlorophenyl) phosphate","authors":"Joshua Birch , Eric Cyriel Hosten , Richard Betz","doi":"10.1107/S2414314624010617","DOIUrl":"10.1107/S2414314624010617","url":null,"abstract":"<div><div>In the title compound, the symmetric phosphate derived from <em>para</em>-chlorophenol and phosphoric acid, two of the three aromatic moieties adopt <em>syn</em>-orientation towards the P=O bond while the last chlorophenol ring is pointing away from this bond. In the extended structure, C—H⋯O bonds connect the individual molecules into sheets lying perpendicular to the crystallographic <em>b</em> axis.</div></div><div><div>The title compound, C<sub>18</sub>H<sub>12</sub>Cl<sub>3</sub>O<sub>4</sub>P, is the symmetric phosphate derived from <em>para</em>-chlorophenol and phosphoric acid. Two of the three aromatic moieties adopt <em>syn</em>-orientation towards the P=O bond while the last chlorophenol ring is pointing away from this bond. In the extended structure, C—H⋯O bonds connect the individual molecules into sheets lying perpendicular to the crystallographic <em>b</em> axis.<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></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 11","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11618868/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142796770","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}
IUCrDataPub Date : 2024-10-01DOI: 10.1107/S2414314624009684
Arindam Saha , Daniel Chartrand , Mihaela Cibian , Thierry Maris , Garry S. Hanan
{"title":"4-Bromo-N,N′-diphenylbenzimidamide N′-oxide","authors":"Arindam Saha , Daniel Chartrand , Mihaela Cibian , Thierry Maris , Garry S. Hanan","doi":"10.1107/S2414314624009684","DOIUrl":"10.1107/S2414314624009684","url":null,"abstract":"<div><div>Bright-yellow single crystals of the title compound were synthesized as part of a project that explores the formation of earth-abundant transition-metal complexes of amidine oxides (AMOXs), to study their photophysical and redox properties. The HNCNO moiety of the compound shows double-bond delocalization over the N—C—N part, evident from the similar C—N bond distances.</div></div><div><div>The title compound, C<sub>19</sub>H<sub>15</sub>BrN<sub>2</sub>O, crystallizes with two similar molecules in the asymmetric unit. The extended structure features dimers linked by pairs of N—H⋯O and C—H⋯O hydrogen bonds. The HNCNO moiety of the title compound shows delocalization over the N—C—N part, as evidenced by the similar C—N bond distances.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (268KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 10","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11660173/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142879200","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}
IUCrDataPub Date : 2024-10-01DOI: 10.1107/S2414314624009672
Mohd Abdul Fatah Abdul Manan , David B. Cordes , Aidan P. McKay
{"title":"Methyl 2-[(Z)-5-methyl-2-oxoindolin-3-ylidene]hydrazinecarbodithioate","authors":"Mohd Abdul Fatah Abdul Manan , David B. Cordes , Aidan P. McKay","doi":"10.1107/S2414314624009672","DOIUrl":"10.1107/S2414314624009672","url":null,"abstract":"<div><div>The crystal structure of a new <em>S</em>-methyl substituted dithiocarbazate imine containing the 5-methylisatin moiety is described.</div></div><div><div>The title dithiocarbazate imine, C<sub>11</sub>H<sub>11</sub>N<sub>3</sub>OS<sub>2</sub>, was obtained from the condensation reaction of <em>S</em>-methyldithiocarbazate (SMDTC) and 5-methylisatin. It shows a <em>Z</em> configuration about the imine C=N bond, which is associated with an intramolecular N—H⋯O hydrogen bond that closes an <em>S</em>(6) ring. In the crystal, inversion dimers linked by pairwise N—H⋯O hydrogen bonds generate <em>R</em><sup>2</sup><sub>2</sub>(8) loops. The extended structure features C—H⋯S contacts as well as reciprocal carbonyl–carbonyl (C=O⋯C=O) interactions.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (211KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 10","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11660172/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142879278","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}
IUCrDataPub Date : 2024-10-01DOI: 10.1107/S241431462400988X
David O. Juma , Bernard Omondi , Sizwe J. Zamisa , Wisdom Munzeiwa
{"title":"(Z)-N-(2,6-Diisopropylphenyl)-1-[(2-methoxyphenyl)amino]methanimine oxide","authors":"David O. Juma , Bernard Omondi , Sizwe J. Zamisa , Wisdom Munzeiwa","doi":"10.1107/S241431462400988X","DOIUrl":"10.1107/S241431462400988X","url":null,"abstract":"<div><div>The crystal structure of a zwitterionic, non-symmetric hydroxyformamidine derivative is described.</div></div><div><div>The molecular structure of the title compound, C<sub>20</sub>H<sub>26</sub>N<sub>2</sub>O<sub>2</sub> reveals non-co-planarity between the central formamidine backbone and each of the outer methoxy- and <em>i</em>-propyl- substituted benzene rings with dihedral angles of 7.88 (15) and 81.17 (15)°, respectively, indicating significant twists in the molecule. In the crystal, intermolecular C—H⋯O interactions, forming an <em>R</em><sup>3</sup><sub>4</sub>(30) graph set, occur within a two-dimensional layer that extends along the <em>ac</em> plane.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (246KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 10","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11660170/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142879236","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}
IUCrDataPub Date : 2024-10-01DOI: 10.1107/S2414314624010393
Petrus Prinsloo , Eric Cyriel Hosten , Richard Betz
{"title":"Benzilic acid: a monoclinic polymorph","authors":"Petrus Prinsloo , Eric Cyriel Hosten , Richard Betz","doi":"10.1107/S2414314624010393","DOIUrl":"10.1107/S2414314624010393","url":null,"abstract":"<div><div>The asymmetric unit contains two complete molecules. Classical hydrogen bonds, as well as C—H⋯O contacts, connect the molecules to infinite chains along the <em>c</em>-axis direction.</div></div><div><div>The title compound, C<sub>14</sub>H<sub>12</sub>O<sub>3</sub>, is an α-hydroxycarboxylic acid whose orthorhombic polymorph has been reported earlier [Qiu <em>et al.</em> (2007<span><span>#</span></span>). <em>Inorg. Chim. Acta</em>, <strong>360</strong>, 1819–1824]. The asymmetric unit contains two complete molecules. Classical hydrogen bonds, as well as C—H⋯O contacts, connect the molecules to infinite chains along the crystallographic <em>c-</em>axis direction.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (260KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 10","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11660171/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142879271","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}
IUCrDataPub Date : 2024-10-01DOI: 10.1107/S241431462401006X
Themmila Khamrang , A. Kannan , Madhukar Hemamalini , Muhammad Nawaz Tahir , G. Jerald Maria Antony , Dhandayutham Saravanan
{"title":"(1H-Benzodiazol-2-ylmethyl)diethylamine","authors":"Themmila Khamrang , A. Kannan , Madhukar Hemamalini , Muhammad Nawaz Tahir , G. Jerald Maria Antony , Dhandayutham Saravanan","doi":"10.1107/S241431462401006X","DOIUrl":"10.1107/S241431462401006X","url":null,"abstract":"<div><div>In the crystal of the title compound, the molecules are linked by N—H⋯N hydrogen bonds, generating a <em>C</em>(4) chain extending along the <em>c</em>-axis direction.</div></div><div><div>In the crystal of the title compound, C<sub>12</sub>H<sub>17</sub>N<sub>3</sub>, the molecules are linked by N—H⋯N hydrogen bonds, generating a <em>C</em>(4) chain extending along the <em>c</em>-axis direction. One of the ethyl groups is disordered over two sets of sites with a refined occupancy ratio of 0.582 (15):0.418 (15).<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (182KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 10","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11660169/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142879245","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}
IUCrDataPub Date : 2024-10-01DOI: 10.1107/S2414314624010320
Dieter Schollmeyer , Igor Proz , Heiner Detert
{"title":"1-Ethoxy-3-[4-(ethoxycarbonyl)phenyl]-3-hydroxy-1-oxopropan-2-aminium chloride","authors":"Dieter Schollmeyer , Igor Proz , Heiner Detert","doi":"10.1107/S2414314624010320","DOIUrl":"10.1107/S2414314624010320","url":null,"abstract":"<div><div>The title compound was prepared as a racemate of <em>R</em>,<em>R</em>- and <em>S</em>,<em>S</em>-enantiomers by reduction of the corresponding hydroxyiminoketone. In the crystal, layers are formed <em>via</em> hydrogen bridges of four ammonium groups to chloride ions; these lamellae are connected <em>via</em> interdigitated benzoic ester groups.</div></div><div><div>The title compound, C<sub>14</sub>H<sub>20</sub>NO<sub>5</sub><sup>+</sup>·Cl<sup>−</sup>, was prepared as a racemate of <em>R</em>,<em>R</em>- and <em>S</em>,<em>S</em>-enantiomers by reduction of the corresponding hydroxyiminoketone. In the crystal, layers are formed <em>via</em> hydrogen bridges of four ammonium groups to chloride ions; these lamellae are connected <em>via</em> interdigitated benzoic ester groups.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (223KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 10","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11660177/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142879268","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}
IUCrDataPub Date : 2024-10-01DOI: 10.1107/S2414314624010150
Abderrazzak El Moutaouakil Ala Allah , Benson M. Kariuki , Issam Ameziane El Hassani , Abdulsalam Alsubari , Walid Guerrab , Musa A. Said , Youssef Ramli
{"title":"2-Chloro-N-(4-hydroxyphenyl)acetamide","authors":"Abderrazzak El Moutaouakil Ala Allah , Benson M. Kariuki , Issam Ameziane El Hassani , Abdulsalam Alsubari , Walid Guerrab , Musa A. Said , Youssef Ramli","doi":"10.1107/S2414314624010150","DOIUrl":"10.1107/S2414314624010150","url":null,"abstract":"<div><div>The title compound is significantly distorted from planarity, with a twist angle between the planes through the hydroxybenzene and acetamide groups being 23.5 (2)°. This conformation is supported by intramolecular C—H⋯O and N—H⋯Cl contacts. In the crystal, N—H⋯O hydrogen-bonding contacts between acetamide groups and O—H⋯O contacts between hydroxyl groups form tapes propagating parallel to [103].</div></div><div><div>The title compound, C<sub>8</sub>H<sub>8</sub>ClNO<sub>2</sub>, is significantly distorted from planarity, with a twist angle between the planes through the hydroxybenzene and acetamide groups being 23.5 (2)°. This conformation is supported by intramolecular C—H⋯O and N—H⋯Cl contacts. In the crystal, N—H⋯O hydrogen-bonding contacts between acetamide groups and O—H⋯O contacts between hydroxyl groups form tapes propagating parallel to [103].<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (201KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 10","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11660168/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142879270","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}