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阿坎酸钙:一种三斜晶型多晶型物。

Calcium acamprosate: a triclinic polymorph.

作者信息

Maccaroni Elisabetta, Panzeri Walter, Malpezzi Luciana

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Dec 1;67(Pt 12):m1736-7. doi: 10.1107/S1600536811046940. Epub 2011 Nov 9.

Abstract

The title compound, poly[bis-(μ(3)-4-acetamido-propane-sulfon-ato)-calcium], Ca(C(5)H(10)NO(4)S)(2), is a triclinic polymorph of the previously reported monoclinic structure [Toffoli et al. (1988 ▶). Acta Cryst. C44, 1493-1494]. The triclinic modification was found to have an all-trans configuration of the acetamido-propane chain, in contrast with the monoclinic polymorph which shows an angle of 74.66 (8)° between the S-C-C-C chain plane and that of the amide group. The Ca(2+) cation is situated on an inversion centre and is hexa-coordinated by six O atoms belonging to different anions in a distorted octa-hedral geometry. This arrangement leads to a layered structure parallel to (011). The layers are held together by N-H⋯O hydrogen bonds and by short C-H⋯O inter-actions, both involving the sulfonate O atoms not coordinated to the Ca(2+) cations. The structure was determined from a crystal twinned by non-merohedry [twin law ([Formula: see text]00, 0[Formula: see text]0, -0.335 -0.85 1), with a fractional contribution of the minor twin domain of 46.7 (1)%].

摘要

标题化合物聚[双-(μ(3)-4-乙酰氨基丙烷磺酸根)-钙],[Ca(C₅H₁₀NO₄S)₂]ₙ,是先前报道的单斜结构[托福利等人(1988年▶)。 Acta Cryst. C44, 1493 - 1494]的三斜多晶型物。发现三斜变体中乙酰氨基丙烷链具有全反式构型,这与单斜多晶型物相反,在单斜多晶型物中,S - C - C - C链平面与酰胺基团的平面之间的夹角为74.66 (8)°。Ca²⁺阳离子位于一个对称中心上,由属于不同阴离子的六个O原子以扭曲的八面体几何构型进行六配位。这种排列导致形成平行于(011)的层状结构。这些层通过N - H⋯O氢键和短的C - H⋯O相互作用结合在一起,这两种相互作用都涉及未与Ca²⁺阳离子配位的磺酸根O原子。该结构是由一个非镜像孪晶的晶体确定的[孪晶定律([化学式:见原文]00, 0[化学式:见原文]0, -0.335 -0.85 1),较小孪晶畴的分数贡献为46.7 (1)%]。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e7a9/3238647/ac48d21f6131/e-67-m1736-fig1.jpg

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