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2-甲基-3-(2-甲基苯基)-4-氧代-3,4-二氢喹唑啉-8-基 4-氯苯甲酸酯

2-Methyl-3-(2-methyl-phen-yl)-4-oxo-3,4-dihydro-quinazolin-8-yl 4-chloro-benzoate.

作者信息

El-Azab Adel S, Abdel-Aziz Alaa A-M, Alanazi Amer M, Ng Seik Weng, Tiekink Edward R T

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2012 Jul 1;68(Pt 7):o2052-3. doi: 10.1107/S1600536812025147. Epub 2012 Jun 13.

Abstract

In the title compound, C(23)H(17)ClN(2)O(3), the quinazoline fused-ring system, including the ring-bound carbonyl-O and methyl-C atoms, is close to being planar (r.m.s. deviation = 0.044 Å) and is essentially orthogonal to both the 2-tolyl ring [dihedral angle = 89.51 (8)°] and to the ester group [the C-O-C-C torsion angle = -103.69 (16)°]. The carboxyl-ate group is almost coplanar with the benzene ring to which it is attached [O-C-C-C torsion angle = -4.7 (2)°]. The 2-tolyl ring system is disordered over two orientations in a 0.871 (3):0.129 (3) ratio. In the crystal, mol-ecules are consolidated into a three-dimensional architecture by C-H⋯Cl, C-H⋯O, C-H⋯N, C-H⋯π and π-π inter-actions [inter-centroid distances = 3.6443 (9) and 3.8557 (11) Å].

摘要

在标题化合物C₂₃H₁₇ClN₂O₃中,喹唑啉稠环体系,包括环连接的羰基氧原子和甲基碳原子,接近平面结构(均方根偏差 = 0.044 Å),并且与2-甲苯基环[二面角 = 89.51 (8)°]和酯基[C-O-C-C扭转角 = -103.69 (16)°]基本正交。羧酸根基团与其连接的苯环几乎共平面[O-C-C-C扭转角 = -4.7 (2)°]。2-甲苯基环体系在两种取向上无序,比例为0.871 (3):0.129 (3)。在晶体中,分子通过C-H⋯Cl、C-H⋯O、C-H⋯N、C-H⋯π和π-π相互作用[质心间距 = 3.6443 (9) 和3.8557 (11) Å]巩固成三维结构。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7a27/3393320/5280eaa58aa1/e-68-o2052-fig1.jpg

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