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A short history of SHELX.SHELX简史。
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2-[(甲基磺酰基)(丙基)氨基]苯甲酸甲酯

Methyl 2-[(methyl-sulfon-yl)(prop-yl)amino]benzoate.

作者信息

Shafiq Muhammad, Tahir M Nawaz, Khan Islam Ullah, Arshad Muhammad Nadeem, Haider Zeeshan

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2009 Dec 24;66(Pt 1):o248. doi: 10.1107/S1600536809054920.

DOI:10.1107/S1600536809054920
PMID:21580129
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC2980136/
Abstract

The asymmetric unit of the title compound, C(12)H(17)NO(4)S, contains two mol-ecules, both of which show disorder of the two terminal C atoms of the propyl chain over two sets of sites with an occupancy ratio of 0.581 (6):0.419 (6). Intra-molecular C-H⋯O inter-actions help to establish the mol-ecular conformations: in one mol-ecule, the dihedral angle between the methyl ester group and the benzene ring is 41.0 (2)°, whereas in the other mol-ecule it is 36.12 (17)°. In the crystal, mol-ecules are linked by inter-molecular C-H⋯O and C-H⋯π inter-actions.

摘要

标题化合物C(12)H(17)NO(4)S的不对称单元包含两个分子，两个分子中丙基链的两个末端碳原子在两组位置上均呈现无序，占有率之比为0.581 (6):0.419 (6)。分子内C—H⋯O相互作用有助于确定分子构象：在一个分子中，甲酯基与苯环之间的二面角为41.0 (2)°，而在另一个分子中为36.12 (17)°。在晶体中，分子通过分子间C—H⋯O和C—H⋯π相互作用相连。