(S) 2-碳酸乙烯-l-cysteinyl硫二氧化
James K Waters1, Steven P Kelley2, Valeri V Mossine3
1Experiment Station Chemical Laboratories, University of Missouri, Agriculture Bldg, Rm 4, Columbia, MO 65211, USA.
IUCrData
|June 7, 2024
概括
这项研究详细介绍了一种zwitterionic化合物的晶体结构, (2S) -2-aza-niumyl-3-[(2-carboxy-ethane) -sulfonyl]propanoate. 广泛的键和静电力稳定了其独特的晶格.
科学领域:
- 晶体学 晶体学是指结晶学.
- 超分子化学 超分子化学
- 计算化学的计算化学
背景情况:
- 了解zwiwterionic化合物的固态行为对于材料科学和药物设计至关重要.
- 标题化合物 (2S) -2-aza-niumyl-3-[(2-carboxy-ethane) -sulfonyl]propanoate (C6H11NO6S),具有独特的化学结构,有可能产生有趣的分子间相互作用.
研究的目的:
- 阐明标题化合物的晶体结构和分子间相互作用.
- 调查键和静电力在稳定晶格中的作用.
- 用计算方法估计总结构能量.
主要方法:
- 单晶X射线衍射分析以确定晶体结构.
- 对结网和晶体包装的分析.
- 密度函数理论 (DFT) 计算以估计总结构能量.
主要成果:
- 该化合物在单临床空间组P21中结晶为一个enantiopurezwitterion.
- 涉及氨基和炭基团的广泛的多中心分子间键形成了一个二周期网络.
- DFT计算估计总结构能量为Etotal = -333.5kJ mol-1,突出了静电力的主导作用.
结论:
- 晶体结构通过强大的结网和显著的静电相互作用来稳定.
- 这些发现提供了关于具有硫和碳基功能的zwitterionic分子的固态行为的见解.
- 这项研究有助于理解有机晶体中的结构属性关系.
相关概念视频
02:26Preparation and Reactions of Sulfides
4.8K
Sulfides are the sulfur analog of ethers, just as thiols are the sulfur analog of alcohol. Like ethers, sulfides also consist of two hydrocarbon groups bonded to the central sulfur atom. Depending upon the type of groups present, sulfides can be symmetrical or asymmetrical. Symmetrical sulfides can be prepared via an SN2 reaction between 2 equivalents of an alkyl halide and one equivalent of sodium sulfide.
4.8K
02:17Structure and Nomenclature of Thiols and Sulfides
4.7K
Thiols and sulfides are sulfur analogs of alcohols and ethers, respectively, where the sulfur atom takes the place of the oxygen atom. Thus, thiols are generally represented as RSH, where R is an alkyl substituent and —SH is the functional group. On the other hand, in sulfides, the central sulfur atom is bonded to two hydrocarbon groups on either side. Depending upon the type of group, sulfides can be either symmetrical or asymmetrical. Both thiols and sulfides display a bent geometry,...
4.7K
02:33Preparation and Reactions of Thiols
6.1K
Thiols are prepared using the hydrosulfide anion as a nucleophile in a nucleophilic substitution reaction with alkyl halides. For instance, bromobutane reacts with sodium hydrosulfide to give butanethiol.
6.1K
01:25Esters to Carboxylic Acids: Saponification
4.4K
Esters can be hydrolyzed to carboxylic acids under acidic or basic conditions. Base-promoted hydrolysis of esters is a nucleophilic acyl substitution reaction in which esters react with an aqueous base, followed by an acid to give carboxylic acids. This reaction is also known as saponification because it forms the basis for making soaps from fats.
The reaction requires a base in stoichiometric amounts, which participates in the reaction and is not regenerated later. So, the base acts as a...
The reaction requires a base in stoichiometric amounts, which participates in the reaction and is not regenerated later. So, the base acts as a...
4.4K
01:14Alkylation of β-Diester Enolates: Malonic Ester Synthesis
3.4K
Malonic ester synthesis is a method to obtain α substituted carboxylic acids from ꞵ-diesters such as diethyl malonate and alkyl halides.
3.4K
01:22Electrophilic Aromatic Substitution: Sulfonation of Benzene
6.0K
Sulfonation of benzene is a reaction wherein benzene is treated with fuming sulfuric acid at room temperature to produce benzenesulfonic acid. Fuming sulfuric acid is a mixture of sulfur trioxide and concentrated sulfuric acid.
6.0K