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2,4-双（2-乙氧基-苯基）-7-甲基-3-氮杂双环-[3.3.1]壬烷-9-酮

2,4-Bis(2-eth-oxy-phen-yl)-7-methyl-3-aza-bicyclo-[3.3.1]nonan-9-one.

作者信息

Parthiban P, Ramkumar V, Park Dong Ho, Jeong Yeon Tae

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Jun 1;67(Pt 6):o1475-6. doi: 10.1107/S1600536811018472. Epub 2011 May 20.

DOI:10.1107/S1600536811018472
PMID:21754845
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3120546/
Abstract

The crystal structure of the title compound, C(25)H(31)NO(3), exists in a twin-chair conformation with an equatorial orientation of the ortho-eth-oxy-phenyl groups. According to Cremer and Pople [Cremer & Pople (1975 ▶), J. Am. Chem. Soc. 97, 1354-1358], both the piperidone and cyclo-hexa-none rings are significantly puckered with total puckering amplitutdes Q(T) of 0.5889 (18) and 0.554 (2) Å, respectively. The ortho-eth-oxy-phenyl groups are located on either side of the secondary amino group and make a dihedral angle of 12.41 (4)° with respect to each other. The methyl group on the cyclo-hexa-none part occupies an exocyclic equatorial disposition. The crystal packing is stabilized by weak van der Waals inter-actions.

摘要

标题化合物C(25)H(31)NO(3)的晶体结构以双椅构象存在，邻乙氧基苯基呈赤道取向。根据Cremer和Pople [Cremer & Pople (1975 ▶), J. Am. Chem. Soc. 97, 1354 - 1358]的研究，哌啶酮环和环己酮环均明显呈褶皱状，总褶皱幅度Q(T)分别为0.5889 (18) Å和0.554 (2) Å。邻乙氧基苯基位于仲氨基的两侧，彼此间的二面角为12.41 (4)°。环己酮部分的甲基占据环外赤道位置。晶体堆积通过弱范德华相互作用得以稳定。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9f54/3120546/741b6f3bd799/e-67-o1475-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9f54/3120546/741b6f3bd799/e-67-o1475-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9f54/3120546/741b6f3bd799/e-67-o1475-fig1.jpg

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