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(E)-2-甲基-6-[(1-苯基-1H-吡唑-4-基)亚甲基]环己酮

(E)-2-Methyl-6-[(1-phenyl-1H-pyrazol-4-yl)methyl-idene]cyclo-hexa-none.

作者信息

Asiri Abdullah M, Faidallah Hassan M, Ng Seik Weng

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Jul 1;67(Pt 7):o1611. doi: 10.1107/S160053681102126X. Epub 2011 Jun 11.

Abstract

The asymmetric unit of the title compound, C(17)H(18)N(2)O, contains two independent mol-ecules. In both, the cyclo-hexane ring adopts a flattened chair conformation, and the 3- and 4-methyl-ene C atoms as well as the methyl C atoms are disordered over two positions, the occupancy of the major component being 68 (1)% in one mol-ecule and 64 (1)% in the other. The phenyl and pyrazole rings in both mol-ecules are approximately coplanar, the r.m.s. deviations being 0.048 and 0.015 Å, respectively. Weak inter-molecular C-H⋯O hydrogen bonding is present in the crystal structure.

摘要

标题化合物C(17)H(18)N(2)O的不对称单元包含两个独立分子。在这两个分子中,环己烷环呈扁平椅式构象,3-和4-亚甲基C原子以及甲基C原子在两个位置上无序分布,一个分子中主要组分的占有率为68 (1)%,另一个分子中为64 (1)%。两个分子中的苯基和吡唑环近似共面,均方根偏差分别为0.048和0.015 Å。晶体结构中存在弱的分子间C-H⋯O氢键。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2e69/3151926/fa084d430f1d/e-67-o1611-fig1.jpg

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