(S)-2-Carboxyethyl l-cysteinyl sulfone

IUCrData Pub Date : 2024-05-01 DOI:10.1107/S2414314624004802

James K. Waters , Steven P. Kelley , Valeri V. Mossine , Thomas P. Mawhinney , S. Parkin (Editor)

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Abstract

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 R ₄ ³(10) rings. Electrostatic forces are major contributors to the structure energy, which was estimated by DFT calculations as E _total = −333.5 kJ mol⁻¹.

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(S)-2-Carb-oxy-ethyl l-cysteinyl sulfone。

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。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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