James K. Waters , Steven P. Kelley , Valeri V. Mossine , Thomas P. Mawhinney , S. Parkin (Editor)
{"title":"(S)-2-Carb-oxy-ethyl l-cysteinyl sulfone。","authors":"James K. Waters , Steven P. Kelley , Valeri V. Mossine , Thomas P. Mawhinney , S. Parkin (Editor)","doi":"10.1107/S2414314624004802","DOIUrl":null,"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":0.0000,"publicationDate":"2024-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11151290/pdf/","citationCount":"0","resultStr":"{\"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\":null,\"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\":0.0000,\"publicationDate\":\"2024-05-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11151290/pdf/\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"IUCrData\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/org/science/article/pii/S2414314624000476\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"IUCrData","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/org/science/article/pii/S2414314624000476","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
摘要
标题化合物{系统名称：(2S)-2-氮鎓-3-[(2-羰氧-乙烷)-磺酰基]丙酸酯}，C6H11NO6S，在单斜空间群 P21 中形成对映纯晶体，以齐聚物形式存在，具有质子化的 α-氨基和去质子化的 α-羧基。羧基和氨基都参与了广泛的多中心分子间氢键计划。在晶体中，氢键的双周期网络平行于 (101) 延伸，并涉及相互连接的杂色 R 4 3(10) 环。静电力是结构能的主要贡献者，根据 DFT 计算估计，结构能为 E total = -333.5 kJ mol-1。
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.
The title compound {systematic name: (2S)-2-azaniumyl-3-[(2-carboxyethane)sulfonyl]propanoate}, C6H11NO6S, forms enantiopure crystals in the monoclinic space group P21 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 R43(10) rings. Electrostatic forces are major contributors to the structure energy, which was estimated by DFT calculations as Etotal = −333.5 kJ mol−1.
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