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2,2'-({2,2'-亚甲基双[6-(2H-苯并三唑-2-基)-4-(2,4,4-三甲基戊-2-基)-2,1-亚苯基]}二氧基)二乙酸二甲酯

Dimethyl 2,2'-({2,2'-methyl-enebis[6-(2H-benzotriazol-2-yl)-4-(2,4,4-trimethyl-pentan-2-yl)-2,1-phenyl-ene]}di-oxy)diacetate.

作者信息

Qadri Tahir, Anis Itrat, Shah M R, Ng Seik Weng

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Feb 26;67(Pt 3):o722. doi: 10.1107/S1600536811006362.

DOI:10.1107/S1600536811006362
PMID:21522464
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3052126/
Abstract

The asymmetric unit of the title compound, C(47)H(58)N(6)O(6), comprises three independent mol-ecules, in one of which one tert-butyl group is disordered in a 1:1 ratio. The mol-ecule is a di(ar-yl)methane having two aliphatic and one N-heterocyclic substituent in each aryl ring. For the mol-ecule having the disordered tert-butyl group, the aryl rings make an angle of 115.3 (2)° at the methyl-ene carbon; one aryl ring is aligned at 42.0 (1)° with respect to the N-heterocyclic substituent and the other at 48.7 (1)° with respect to its substituent. The two ordered mol-ecules are disposed about a pseudo center of inversion. The pairs of twist angles in these two mol-ecules differ [52.7 (1) and 61.7 (1)°, and 29.1 (1) and 58.5 (1)°].

摘要

标题化合物C(47)H(58)N(6)O(6)的不对称单元包含三个独立分子，其中一个叔丁基以1:1的比例无序。该分子是一种二芳基甲烷，每个芳环中有两个脂肪族和一个N-杂环取代基。对于具有无序叔丁基的分子，芳环在亚甲基碳处形成115.3 (2)°的夹角；一个芳环相对于N-杂环取代基的取向为42.0 (1)°，另一个相对于其取代基的取向为48.7 (1)°。两个有序分子围绕一个假对称中心排列。这两个分子中的扭转角对不同[52.7 (1)°和61.7 (1)°，以及29.1 (1)°和58.5 (1)°]。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1a4b/3052126/af4422ccdcc6/e-67-0o722-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1a4b/3052126/b55c87f992ca/e-67-0o722-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1a4b/3052126/8da4ebeb8380/e-67-0o722-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1a4b/3052126/af4422ccdcc6/e-67-0o722-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1a4b/3052126/b55c87f992ca/e-67-0o722-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1a4b/3052126/8da4ebeb8380/e-67-0o722-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1a4b/3052126/af4422ccdcc6/e-67-0o722-fig3.jpg

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本文引用的文献

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2
A short history of SHELX.SHELX简史。
Acta Crystallogr A. 2008 Jan;64(Pt 1):112-22. doi: 10.1107/S0108767307043930. Epub 2007 Dec 21.