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苯基-（3,5-二甲基苯基）氨基甲酸酯的晶体结构

Crystal structure of phenyl -(3,5-di-methyl-phenyl)carbamate.

作者信息

AaminaNaaz Y, Sathiyaraj Subramaniyan, Kalaimani Sundararaj, Nasar A Sultan, SubbiahPandi A

机构信息

Department of Physics, Presidency College (Autonomous), Chennai 600 005, India.

Department of Polymer Science, University of Madras, Guindy Campus, Chennai 600 025, India.

出版信息

Acta Crystallogr E Crystallogr Commun. 2017 May 12;73(Pt 6):849-852. doi: 10.1107/S2056989017006922. eCollection 2017 Jun 1.

DOI:10.1107/S2056989017006922
PMID:28638642
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC5458307/
Abstract

The asymmetric unit of the title compound, CHNO, contains two independent mol-ecules ( and ). The di-methyl-phenyl ring, the phenyl ring and the central carbamate N-C(=O)-O group are not coplanar. In mol-ecule , the di-methyl-phenyl and phenyl rings are inclined to the carbamate group mean plane by 27.71 (13) and 71.70 (4)°, respectively, and to one another by 84.53 (13)°. The corresponding dihedral angles in mol-ecule are 34.33 (11), 66.32 (13) and 85.48 (12)°, respectively. In the crystal, the and mol-ecules are arranged alternately linked through -⋯(carbon-yl) hydrogen bonds, forming ----- chains, which extend along [100]. Within the chains and linking neighbouring chains there are C-H⋯π inter-actions present, forming columns along the -axis direction. The columns are linked by offset π-π stacking inter-actions, forming a three-dimensional network [shortest centroid-centroid distance = 3.606 (1) Å].

摘要

标题化合物CHNO的不对称单元包含两个独立分子（和）。二甲基苯环、苯环和中心氨基甲酸酯N-C(=O)-O基团不共面。在分子中，二甲基苯环和苯环分别相对于氨基甲酸酯基团平均平面倾斜27.71 (13)°和71.70 (4)°，且它们彼此之间的夹角为84.53 (13)°。分子中的相应二面角分别为34.33 (11)°、66.32 (13)°和85.48 (12)°。在晶体中，和分子通过-⋯(羰基)氢键交替排列连接，形成-----链，这些链沿[100]方向延伸。在链内以及连接相邻链时存在C-H⋯π相互作用，沿轴方向形成柱体。柱体通过错位π-π堆积相互作用连接，形成三维网络[最短质心-质心距离 = 3.606 (1) Å]。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/cd87/5458307/63586da77159/e-73-00849-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/cd87/5458307/7ef18c0a61ec/e-73-00849-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/cd87/5458307/5ab8c6b0f573/e-73-00849-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/cd87/5458307/cb975c8f7c3f/e-73-00849-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/cd87/5458307/63586da77159/e-73-00849-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/cd87/5458307/7ef18c0a61ec/e-73-00849-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/cd87/5458307/5ab8c6b0f573/e-73-00849-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/cd87/5458307/cb975c8f7c3f/e-73-00849-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/cd87/5458307/63586da77159/e-73-00849-fig4.jpg

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