IUCrDataPub Date : 2024-06-01DOI: 10.1107/S2414314624004899
Hui-Yu Qin , Bing-Guang Zhang , Qiao-Zhen Sun , M. Weil (Editor)
{"title":"Poly[[{μ2-5-[(dimethylamino)(thioxo)methoxy]benzene-1,3-dicarboxylato-κ4O1,O1′:O3,O3′}(μ2-4,4′-dipyridylamine-κ2N4:N4′)cobalt(II)] dimethylformamide hemisolvate monohydrate]","authors":"Hui-Yu Qin , Bing-Guang Zhang , Qiao-Zhen Sun , M. Weil (Editor)","doi":"10.1107/S2414314624004899","DOIUrl":"10.1107/S2414314624004899","url":null,"abstract":"<div><p>The crystal structure of the title compound shows a layered arrangement parallel to the <em>bc</em> plane where [CoO<sub>4</sub>N<sub>2</sub>] octahedra are linked by dmtb<sup>2–</sup> and dpa ligands.</p></div><div><p>In the crystal structure of the title compound, {[Co(C<sub>11</sub>H<sub>9</sub>NSO<sub>5</sub>)(C<sub>10</sub>H<sub>9</sub>N<sub>3</sub>)]0.5C<sub>3</sub>H<sub>7</sub>NO·H<sub>2</sub>O}<sub>n</sub> or {[Co(dmtb)(dpa)]·0.5DMF·H<sub>2</sub>O}<sub>n</sub> (dmtb<sup>2–</sup> = 5-[(dimethylamino)thioxomethoxy]-1,3-benzenedicarboxylate and dpa = 4,4′-dipyridylamine), an assembly of periodic [Co(C<sub>11</sub>H<sub>9</sub>NSO<sub>5</sub>)(C<sub>10</sub>H<sub>9</sub>N<sub>3</sub>)]<sub>n</sub> layers extending parallel to the <em>bc</em> plane is present. Each layer is constituted by distorted [CoO<sub>4</sub>N<sub>2</sub>] octahedra, which are connected through the <em>μ</em><sub>2</sub>-coordination modes of both dmtb<sup>2–</sup> and dpa ligands. Occupationally disordered water and dimethylformamide (DMF) solvent molecules are located in the voids of the network to which they are connected through hydrogen-bonding interactions.<span><figure><span><img><ol><li><span>Download : <span>Download high-res image (224KB)</span></span></li><li><span>Download : <span>Download full-size image</span></span></li></ol></span></figure></span></p></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 6","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141267447","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 : 2024-06-01DOI: 10.1107/S2414314624006151
Ryo Yamamoto , Shu Hashimoto , Tsunehisa Okuno , I. Brito (Editor)
{"title":"2-(Pyridin-4-yl)-2,3-dihydro-1H-naphtho[1,8-de][1,3,2]diazaborinine","authors":"Ryo Yamamoto , Shu Hashimoto , Tsunehisa Okuno , I. Brito (Editor)","doi":"10.1107/S2414314624006151","DOIUrl":"10.1107/S2414314624006151","url":null,"abstract":"<div><p>In the title compound, the pyridyl ring and the Bdan (dan = 1,8-diaminonaphto) group subtend a dihedral angle of 24.57 (5)°. In the crystal, the molecules make <figure><img></figure>(28) hydrogen-bonding networks around the fourfold inversion axis, giving a cyclic tetramer. The molecules form columnar stacks along the <em>c</em> axis.</p></div><div><p>The title compound, C<sub>15</sub>H<sub>12</sub>BN<sub>3</sub>, is a type of diazaborinane featuring substitution at 1, 2, and 3 positions in the nitrogen–boron six-membered heterocycle. It is comprised of two almost planar units, the pyridyl ring and the Bdan (dan = 1,8-diaminonaphtho) group, which subtend a dihedral angle of 24.57 (5)°. In the crystal, the molecules are linked into <em>R</em><sub>4</sub><sup>4</sup>(28) hydrogen-bonding networks around the fourfold inversion axis, giving cyclic tetramers. The molecules form columnar stacks along the <em>c</em> axis.<span><figure><span><img><ol><li><span>Download : <span>Download high-res image (211KB)</span></span></li><li><span>Download : <span>Download full-size image</span></span></li></ol></span></figure></span></p></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 6","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11223678/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141556416","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 : 2024-06-01DOI: 10.1107/S2414314624006205
Mary Elizabeth Demmin , Cary Bauer , Michael Ruf , George N. Harakas , M. Bolte (Editor)
{"title":"trans-Diaquatetrakis(tetrahydrofuran-κO)iron(II) μ-carbonyl-tetradecacarbonyltetrachlorido-μ-dimethylsilanediolato-tetragalliumtetrairon(7 Ga–Fe)(Fe–Fe) tetrahydrofuran tetrasolvate","authors":"Mary Elizabeth Demmin , Cary Bauer , Michael Ruf , George N. Harakas , M. Bolte (Editor)","doi":"10.1107/S2414314624006205","DOIUrl":"10.1107/S2414314624006205","url":null,"abstract":"<div><p>The title compound consists of an octahedral iron(II) cation coordinated to two water molecules (<em>trans</em>) with four tetrahydrofuran (THF) ligands. Two additional THF molecules are hydrogen bonded to each of the water molecules. The dianion of the title compound is an organometallic butterfly complex with a dimethylsiloxane core and two iron-gallium fragments.</p></div><div><p>The title compound, [Fe(C<sub>4</sub>H<sub>8</sub>O)<sub>4</sub>(H<sub>2</sub>O)<sub>2</sub>][Fe<sub>4</sub>Ga<sub>4</sub>(C<sub>2</sub>H<sub>6</sub>O<sub>2</sub>Si)Cl<sub>4</sub>(CO)<sub>15</sub>]·4C<sub>4</sub>H<sub>8</sub>O, consists of an iron(II) cation octahedrally coordinated by two water molecules (<em>trans</em>) with four tetrahydrofurans (THF) at equatorial sites. Two additional THF molecules are hydrogen bonded to each of the water molecules. The dianion of the title compound is an organometallic butterfly complex with a dimethyl siloxane core and two iron-gallium fragments. The lengths of the iron to gallium metal–metal bonds range from 2.3875 (6) to 2.4912 (6) Å.<span><figure><span><img><ol><li><span>Download : <span>Download high-res image (310KB)</span></span></li><li><span>Download : <span>Download full-size image</span></span></li></ol></span></figure></span></p></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 6","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11223679/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141556365","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 : 2024-06-01DOI: 10.1107/S2414314624004966
Jun Yang , Cuijuan Zhang , Jiaxiang Chu , W. T. A. Harrison (Editor)
{"title":"Chlorido[5,10,15,20-tetrakis(quinoline-7-carboxamido)porphinato]iron(III)","authors":"Jun Yang , Cuijuan Zhang , Jiaxiang Chu , W. T. A. Harrison (Editor)","doi":"10.1107/S2414314624004966","DOIUrl":"10.1107/S2414314624004966","url":null,"abstract":"<div><p>The porphyrin macrocycle shows a characteristic ruffled-shape distortion. The central Fe<sup>III</sup> cation (site symmetry 2) is coordinated in a fivefold manner, with four pyrrole N atoms of the porphyrin core in the basal sites and one Cl atom (site symmetry 2) in the apical position.</p></div><div><p>The title compound, [Fe(C<sub>84</sub>H<sub>52</sub>N<sub>12</sub>O<sub>4</sub>)Cl], crystallizes in space group <em>C</em>2<em>/c</em>. The central Fe<sup>III</sup> cation (site symmetry 2) is coordinated in a fivefold manner, with four pyrrole N atoms of the porphyrin core in the basal sites and one Cl atom (site symmetry 2) in the apical position, which completes a slightly distorted square-pyramidal environment. The porphyrin macrocycle shows a characteristic ruffled-shape distortion and the iron atom is displaced out of the porphyrin plane by 0.42 Å with the average Fe—N distance being 2.054 (4) Å; the Fe—Cl bond length is 2.2042 (7) Å. Intermolecular C—H⋯N and C—H⋯O hydrogen bonds occur in the crystal structure.<span><figure><span><img><ol><li><span>Download : <span>Download high-res image (399KB)</span></span></li><li><span>Download : <span>Download full-size image</span></span></li></ol></span></figure></span></p></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 6","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141267558","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 : 2024-06-01DOI: 10.1107/S2414314624005017
Timothy G. Lerch , Michael Gau , Daniel R. Albert , Edward Rajaseelan , W. T. A. Harrison (Editor)
{"title":"(4-Butyl-1-ethyl-1,2,4-triazol-5-ylidene)[(1,2,5,6-η)-cycloocta-1,5-diene](triphenylphosphane)iridium(I) tetrafluoridoborate","authors":"Timothy G. Lerch , Michael Gau , Daniel R. Albert , Edward Rajaseelan , W. T. A. Harrison (Editor)","doi":"10.1107/S2414314624005017","DOIUrl":"10.1107/S2414314624005017","url":null,"abstract":"<div><p>The title triazole-based N-heterocyclic carbene iridium(I) cationic complex with a tetrafluoridoborate counter-anion, crystallizes with two cations and two anions in the asymmetric unit. In the extended structure, non-classical C–H⋯F hydrogen bonds, one of which is notably short (H⋯F = 2.21 Å), link the cations and anions.</p></div><div><p>The title compound, [Ir(C<sub>8</sub>H<sub>12</sub>)(C<sub>8</sub>H<sub>15</sub>N<sub>3</sub>)(C<sub>18</sub>H<sub>15</sub>P)]BF<sub>4</sub>, a new triazole-based N-heterocyclic carbene iridium(I) cationic complex with a tetrafluoridoborate counter-anion, crystallizes with two cations and two anions in the asymmetric unit of space group <em>Pc</em>. The Ir centers of the cations have distorted square-planar conformations, formed by a bidentate (η<sup>2</sup> + η<sup>2</sup>) cycloocta-1,5-diene (COD) ligand, an N-heterocyclic carbene and a triphenylphosphane ligand with the NHC carbon atom and P atom being <em>cis</em>. In the extended structure, non-classical C–H⋯F hydrogen bonds, one of which is notably short (H⋯F = 2.21 Å), link the cations and anions. The carbon atoms of one of the COD ligands are disordered over adjacent sites in a 0.62:0.38 ratio.<span><figure><span><img><ol><li><span>Download : <span>Download high-res image (277KB)</span></span></li><li><span>Download : <span>Download full-size image</span></span></li></ol></span></figure></span></p></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 6","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141372189","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 : 2024-06-01DOI: 10.1107/S241431462400539X
Jeongcheol Shin , Jin Kim , Jonghoon Choi , I. Brito (Editor)
{"title":"Triacetonitrile(1,4,7-trimethyl-1,4,7-triazacyclononane)cobalt(II) bis(tetraphenylborate)","authors":"Jeongcheol Shin , Jin Kim , Jonghoon Choi , I. Brito (Editor)","doi":"10.1107/S241431462400539X","DOIUrl":"10.1107/S241431462400539X","url":null,"abstract":"<div><p>The title complex exhibits a distorted octahedral geometry about the cobalt centre. The divalent cobalt ion is surrounded by three acetonitrile solvento ligands and one tridentate tacn ligand.</p></div><div><p>The title cobalt(II) complex, [Co(C<sub>2</sub>H<sub>3</sub>N)<sub>3</sub>(C<sub>9</sub>H<sub>21</sub>N<sub>3</sub>)](C<sub>24</sub>H<sub>20</sub>B)<sub>2</sub> or [(tacn)Co(NCMe)<sub>3</sub>][BPh<sub>4</sub>]<sub>2</sub>, has been characterized by single-crystal X-ray diffraction. It incorporates the well-known macrocyclic tacn (1,4,7-trimethyl-1,4,7-triazacyclononane) ligand, which is coordinated facially to the metal center. The complex crystallizes in space group <em>P</em>2<sub>1</sub>/<em>c</em> with <em>Z</em> = 4. The divalent cobalt ion exhibits a six-coordinate octahedral geometry by one tacn and three acetonitrile ligands. Two non-coordinating tetraphenylborate (BPh<sub>4</sub><sup>−</sup>) anions are also present.<span><figure><span><img><ol><li><span>Download : <span>Download high-res image (372KB)</span></span></li><li><span>Download : <span>Download full-size image</span></span></li></ol></span></figure></span></p></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 6","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11223681/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141556420","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 : 2024-05-01DOI: 10.1107/S2414314624003766
Ismael Angel-Nieto , Rosa Elena Arroyo-Carmona , Aarón Pérez-Benítez , Gerardo Aguirre-Hernández , Sylvain Bernès , I. Brito (Editor)
{"title":"trans-Dichloridobis(secnidazole-κN 3)copper(II)","authors":"Ismael Angel-Nieto , Rosa Elena Arroyo-Carmona , Aarón Pérez-Benítez , Gerardo Aguirre-Hernández , Sylvain Bernès , I. Brito (Editor)","doi":"10.1107/S2414314624003766","DOIUrl":"10.1107/S2414314624003766","url":null,"abstract":"<div><p>The crystal structure of the title complex is stabilized by intermolecular O—H⋯Cl hydrogen bonds, forming <figure><img></figure> (18) ring motifs.</p></div><div><p>The use of acetic acid (HOAc) in a reaction between CuCl<sub>2</sub>·2H<sub>2</sub>O and secnidazole, an active pharmaceutical ingredient useful in the treatment against a variety of anaerobic Gram-positive and Gram-negative bacteria, affords the title complex, [CuCl<sub>2</sub>(C<sub>7</sub>H<sub>11</sub>N<sub>3</sub>O<sub>3</sub>)<sub>2</sub>]. This compound was previously synthesized using ethanol as solvent, although its crystal structure was not reported [Betanzos-Lara <em>et al.</em> (2013<span>#</span>). <em>Inorg. Chim. Acta</em>, <strong>397</strong>, 94–100]. In the molecular complex, the Cu<sup>2+</sup> cation is situated at an inversion centre and displays a square-planar coordination environment. There is a hydrogen-bonded framework based on intermolecular O—H⋯Cl interactions, characterized by H⋯Cl separations of 2.28 (4) Å and O—H⋯Cl angles of 175 (3)°. The resulting supramolecular network is based on <em>R 2\u00002\u0000</em>(18) ring motifs, forming chains in the [010] direction. <span><figure><span><img><ol><li><span>Download : <span>Download high-res image (294KB)</span></span></li><li><span>Download : <span>Download full-size image</span></span></li></ol></span></figure></span> </p></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141015877","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 : 2024-05-01DOI: 10.1107/S2414314624004310
Yoshimi Ichimaru , Koichi Kato , Wanchun Jin , Masaaki Kurihara , Hiromasa Kurosaki , M. Bolte (Editor)
{"title":"(5-Fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-ido-κN 1)(1,4,8,11-tetraazacyclotetradecane-κ4 N)zinc(II) perchlorate","authors":"Yoshimi Ichimaru , Koichi Kato , Wanchun Jin , Masaaki Kurihara , Hiromasa Kurosaki , M. Bolte (Editor)","doi":"10.1107/S2414314624004310","DOIUrl":"10.1107/S2414314624004310","url":null,"abstract":"<div><p>In the structure of the title complex, the zinc(II) ion forms coordination bonds with the four nitrogen atoms of cyclam as well as with the nitrogen atom of a deprotonated 5-fluorouracil ion. Cyclam adopts a <em>trans</em>-I type conformation within this structure. The coordination structure of the zinc(II) ion is a square pyramid with a distorted base plane formed by the four nitrogen atoms of the cyclam.</p></div><div><p>In the structure of the title complex, [Zn(C<sub>4</sub>H<sub>2</sub>FN<sub>2</sub>O<sub>2</sub>)(C<sub>10</sub>H<sub>24</sub>N<sub>4</sub>)]ClO<sub>4</sub>, the zinc(II) ion forms coordination bonds with the four nitrogen atoms of cyclam (1,4,8,11-tetraazacyclotetradecane or [14]aneN4) as well as with the nitrogen atom of a deprotonated 5-fluorouracil ion (FU<sup>−</sup>). Cyclam adopts a <em>trans</em>-I type conformation within this structure. The coordination structure of the zinc(II) ion is a square pyramid with a distorted base plane formed by the four nitrogen atoms of the cyclam. FU<sup>−</sup> engages in intermolecular hydrogen bonding with neighboring FU<sup>−</sup> molecules and with the cyclam molecule. <span><figure><span><img><ol><li><span>Download : <span>Download high-res image (318KB)</span></span></li><li><span>Download : <span>Download full-size image</span></span></li></ol></span></figure></span> </p></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141117756","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 : 2024-05-01DOI: 10.1107/S2414314624004759
Dhandayutham Saravanan , C. Ponraj , Themmila Khamrang , Madhukar Hemamalini , G. Jerald Maria Antony , W. T. A. Harrison (Editor)
{"title":"2-(10-Bromoanthracen-9-yl)-N-phenylaniline","authors":"Dhandayutham Saravanan , C. Ponraj , Themmila Khamrang , Madhukar Hemamalini , G. Jerald Maria Antony , W. T. A. Harrison (Editor)","doi":"10.1107/S2414314624004759","DOIUrl":"10.1107/S2414314624004759","url":null,"abstract":"<div><p>The N—H group of the title compound does not form a hydrogen bond due to steric hindrance.</p></div><div><p>In the title compound, C<sub>26</sub>H<sub>18</sub>BrN, the central benzene ring makes dihedral angles with its adjacent anthracene ring system and pendant benzene ring of 87.49 (13) and 62.01 (17)°, respectively. The N—H moiety is sterically blocked from forming a hydrogen bond, but weak C—H⋯π interactions occur in the extended structure. <span><figure><span><img><ol><li><span>Download : <span>Download high-res image (239KB)</span></span></li><li><span>Download : <span>Download full-size image</span></span></li></ol></span></figure></span> </p></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11151289/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141285713","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 : 2024-05-01DOI: 10.1107/S2414314624004802
James K. Waters , Steven P. Kelley , Valeri V. Mossine , Thomas P. Mawhinney , S. Parkin (Editor)
{"title":"(S)-2-Carboxyethyl l-cysteinyl sulfone","authors":"James K. Waters , Steven P. Kelley , Valeri V. Mossine , Thomas P. Mawhinney , S. Parkin (Editor)","doi":"10.1107/S2414314624004802","DOIUrl":"10.1107/S2414314624004802","url":null,"abstract":"<div><p>The molecule is a zwitterion, with a protonated α-amino group and a deprotonated α-carboxyl group. Within the crystal, the molecules are linked by a system of hydrogen bonds formed by both the protonated and deprotonated carboxylic groups, and the protonated ammonium group.</p></div><div><p>The title compound {systematic name: (2<em>S</em>)-2-azaniumyl-3-[(2-carboxyethane)sulfonyl]propanoate}, C<sub>6</sub>H<sub>11</sub>NO<sub>6</sub>S, forms enantiopure crystals in the monoclinic space group <em>P</em>2<sub>1</sub> and exists as a zwitterion, with a protonated α-amino group and a deprotonated α-carboxyl group. Both the carboxyl groups and the amino group are involved in an extensive multicentered intermolecular hydrogen-bonding scheme. In the crystal, the diperiodic network of hydrogen bonds propagates parallel to (101) and involves interconnected heterodromic <em>R</em> <sub>4</sub> <sup>3</sup>(10) rings. Electrostatic forces are major contributors to the structure energy, which was estimated by DFT calculations as <em>E</em> <sub>total</sub> = −333.5 kJ mol<sup>−1</sup>. <span><figure><span><img><ol><li><span>Download : <span>Download high-res image (174KB)</span></span></li><li><span>Download : <span>Download full-size image</span></span></li></ol></span></figure></span> </p></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11151290/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141285712","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}