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六水合-(5,7-二羟基-4-氧代-2-苯基-4H-色烯-8-磺酸根)钙(II) 5,7-二羟基-4-氧代-2-苯基-4H-色烯-8-磺酸盐三水合物

Hexaaqua-(5,7-dihydr-oxy-4-oxo-2-phenyl-4H-chromene-8-sulfonato)calcium(II) 5,7-dihydr-oxy-4-oxo-2-phenyl-4H-chromene-8-sulfonate trihydrate.

作者信息

Liu Bin, Yang Bo-Lun

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2008 Nov 20;64(Pt 12):m1569-70. doi: 10.1107/S1600536808037586.

DOI:10.1107/S1600536808037586
PMID:21581174
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC2959999/
Abstract

In the title compound, Ca(C(15)H(9)O(7)S)(H(2)O)(6)·3H(2)O, the Ca centre has a distorted deca-hedral geometry, coordinated by six O atoms from water mol-ecules and one sulfonate O atom. The crystal structure is stabilized by aromatic π-π inter-actions, with centroid-centroid distances of 3.765 (5) and 3.896 (5) Å between the phenyl ring and the benzene ring of the chromene unit of neighbouring mol-ecules. In addition, the stacked mol-ecules exhibit inter- and intra-molecular O-H⋯O hydrogen bonds, including the uncoordinated water mol-ecules.

摘要

在标题化合物Ca(C₁₅H₉O₇S)(H₂O)₆·3H₂O中，钙中心具有扭曲的十面体几何构型，由来自水分子的六个氧原子和一个磺酸根氧原子配位。晶体结构通过芳香族π-π相互作用得以稳定，相邻分子的苯环与色烯单元的苯环之间的质心距离为3.765 (5) Å和3.896 (5) Å。此外，堆积的分子表现出分子间和分子内的O-H⋯O氢键，包括未配位的水分子。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/87f7/2959999/1a1bf804e422/e-64-m1569-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/87f7/2959999/36a22decf4e1/e-64-m1569-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/87f7/2959999/1a1bf804e422/e-64-m1569-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/87f7/2959999/36a22decf4e1/e-64-m1569-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/87f7/2959999/1a1bf804e422/e-64-m1569-fig2.jpg

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