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2-（5,6-二氢-苯并咪唑并[1,2-c]喹唑啉-6-基）苯酚

2-(5,6-Dihydro-benzimidazo[1,2-c]quinazolin-6-yl)phenol.

作者信息

Eltayeb Naser Eltaher, Teoh Siang Guan, Quah Ching Kheng, Fun Hoong-Kun

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Sep 1;67(Pt 9):o2243-4. doi: 10.1107/S1600536811030583. Epub 2011 Aug 6.

DOI:10.1107/S1600536811030583
PMID:22058910
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3200611/
Abstract

The asymmetric unit of the title compound, C(20)H(15)N(3)O, contains two independent mol-ecules, each of which is disordered over two sets of sites corresponding to a rotation of approximately 180° of the dihydro-benzimidazoquinazoline moiety, with refined site occupancies of 0.7479 (13) and 0.2521 (12) for both mol-ecules. The pyrimidine rings are in sofa conformations. In one mol-ecule, the hy-droxy-substituted benzene ring forms dihedral angles of 83.9 (3) and 82.4 (4)° for the major and minor components, respectively, with the mean plane of the benzimidazole ring system. The corres-ponding dihedral angles in the other mol-ecule are 88.31 (14) and 85.8 (6)°. In the crystal, mol-ecules are linked via inter-molecular O-H⋯N and N-H.·O hydrogen bonds into chains along [100].

摘要

标题化合物C₂₀H₁₅N₃O的不对称单元包含两个独立分子，每个分子在两组位置上无序排列，这两组位置对应于二氢苯并咪唑并喹唑啉部分大约180°的旋转，两个分子的精制位点占有率分别为0.7479 (13)和0.2521 (12)。嘧啶环呈沙发构象。在一个分子中，羟基取代的苯环与苯并咪唑环系统的平均平面分别形成83.9 (3)°和82.4 (4)°的二面角，分别对应于主要和次要组分。另一个分子中的相应二面角为88.31 (14)°和85.8 (6)°。在晶体中，分子通过分子间的O-H⋯N和N-H⋯O氢键沿[100]方向连接成链。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bbfc/3200611/b01de8ea2030/e-67-o2243-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bbfc/3200611/5ab5ec5098be/e-67-o2243-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bbfc/3200611/b71c3f5edc03/e-67-o2243-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bbfc/3200611/b01de8ea2030/e-67-o2243-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bbfc/3200611/5ab5ec5098be/e-67-o2243-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bbfc/3200611/b71c3f5edc03/e-67-o2243-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bbfc/3200611/b01de8ea2030/e-67-o2243-fig3.jpg

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