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（呋喃-2-基）（5-羟基-3-甲基-5-苯基-4,5-二氢-1H-吡唑-1-基）甲酮

(Furan-2-yl)(5-hy-droxy-3-methyl-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)methanone.

作者信息

Kargar Hadi, Kia Reza, Moghadamm Majid, Tahir Muhammad Nawaz

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Jan 12;67(Pt 2):o367. doi: 10.1107/S1600536811000948.

DOI:10.1107/S1600536811000948
PMID:21523045
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3051505/
Abstract

In the title compound, C(15)H(14)N(2)O(3), the furan ring is disordered over two positions with a refined site-occupancy ratio of 0.587 (11):0.413 (11). The mean plane of the approximately planar pyrazole ring [maximum deviation = 0.0469 (11) Å] makes dihedral angles of 86.13 (11) and 4.5 (5)° with the phenyl and furan rings, respectively. The dihedral angle between the phenyl ring and the major component of the disordered furan ring is 81.8 (5)°. The mol-ecule shows chirality in one of the carbon atoms but the centrosymmetric space group means the compound is a racemic mixture. In the crystal, inter-molecular O-H⋯O and C-H⋯O hydrogen bonds connect the mol-ecules. The crystal structure is further stabilized by π-π stacking inter-actions with a centroid-centroid distance of 3.8646 (12) Å.

摘要

在标题化合物C₁₅H₁₄N₂O₃中，呋喃环在两个位置上无序，精制的位点占有率比为0.587 (11):0.413 (11)。近似平面的吡唑环的平均平面[最大偏差 = 0.0469 (11) Å]与苯环和呋喃环的二面角分别为86.13 (11)°和4.5 (5)°。苯环与无序呋喃环的主要组分之间的二面角为81.8 (5)°。该分子在其中一个碳原子上表现出手性，但中心对称的空间群意味着该化合物是外消旋混合物。在晶体中，分子间的O-H⋯O和C-H⋯O氢键连接这些分子。晶体结构通过质心 - 质心距离为3.8646 (12) Å的π-π堆积相互作用进一步稳定。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4416/3051505/85a0688ad106/e-67-0o367-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4416/3051505/40e30ecc8031/e-67-0o367-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4416/3051505/85a0688ad106/e-67-0o367-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4416/3051505/40e30ecc8031/e-67-0o367-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4416/3051505/85a0688ad106/e-67-0o367-fig2.jpg

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