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1-羧基-环己烷-1-氯化铵的重新测定

Redetermination of 1-carboxy-cyclo-hexan-1-aminium chloride.

作者信息

Belandria Lusbely M, Delgado Gerzon E, Mora Asiloé J, Seijas Luis E, González Teresa

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2009 Jan 8;65(Pt 2):o245. doi: 10.1107/S1600536808044243.

Abstract

The crystal structure of the title compound, C(7)H(14)NO(2) (+)·Cl(-), was reported previously [Chacko, Srinivasan & Zand (1975 ▶). J. Cryst. Mol. Struct.5, 353-357] from Weissenberg photographic data with R = 0.113. It has now been redetermined, providing a significant increase in the precision of the derived geometric parameters, viz. mean σ(C-C) = 0.003 Å in the present work compared with 0.021 Å for the previous work. The complete cation is generated by crystallographic mirrror symmetry, with three C atoms, two O atoms and the N atom lying on the reflecting plane; the chloride anion also has m site symmetry. The crystal structure is established by a two-dimensional network of O-H⋯Cl and N-H⋯Cl hydrogen bonds, generating C(1) (2)(4) and C(1) (2)(7) chains, and R(2) (4)(8) and R(2) (4)(14) rings.

摘要

标题化合物C₇H₁₄NO₂⁺·Cl⁻的晶体结构曾根据魏森堡照相数据报道过[查科、斯里尼瓦桑和赞德(1975年▶)。《晶体与分子结构杂志》5,353 - 357],R值为0.113。现在已重新测定,这使得导出的几何参数精度显著提高,即本工作中平均σ(C - C)=0.003 Å,而之前工作中为0.021 Å。完整的阳离子由晶体学镜面反映对称性产生,三个C原子、两个O原子和N原子位于反射平面上;氯离子也具有m位点对称性。晶体结构由O - H⋯Cl和N - H⋯Cl氢键的二维网络构成,形成C(1)²(⁴)和C(1)²(⁷)链以及R(2)⁴(⁸)和R(2)⁴(¹⁴)环。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/06c9/2968223/3e59dc36f7c5/e-65-0o245-fig1.jpg

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