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2,6-二甲基-4-[4-(3-苯基丙烯酰氧基)苯基]-1,4-二氢吡啶-3,5-二羧酸二乙酯半水合物

Diethyl 2,6-dimethyl-4-[4-(3-phenyl-acrylo-yloxy)phen-yl]-1,4-dihydro-pyridine-3,5-dicarboxyl-ate hemihydrate.

作者信息

Sharmila P, Suresh Kumar C, Ananth Karthik, Narasimhan S, Aravindhan S

机构信息

Department of Physics, Presidency College, Chennai 600 005, India.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2013 Mar 1;69(Pt 3):o389. doi: 10.1107/S1600536813004108. Epub 2013 Feb 16.

Abstract

In the title ester derivative, C28H29NO6·0.5H2O, the 1,4-dihydro-pyridine ring has a flattened boat conformation. The mean plane is almost perpendicular to the attached benzene ring, making a dihedral angle of 86.87 (9)°. The terminal phenyl ring is inclined to the central benzene ring by 67.56 (12)°. In the crystal, mol-ecules are bridged via O-H⋯O hydrogen bonds involving the partially occupied water mol-ecule, and this arrangement is strengthened by a pair of N-H⋯O hydrogen bonds and C-H⋯O inter-actions. The ethyl atoms of one of the ethyl ester groups are disordered over two sites with an occupancy ratio of 0.716 (5):0.284 (5).

摘要

在标题酯衍生物C28H29NO6·0.5H2O中,1,4-二氢吡啶环呈扁平船式构象。平均平面几乎垂直于相连的苯环,二面角为86.87 (9)°。末端苯环相对于中心苯环倾斜67.56 (12)°。在晶体中,分子通过涉及部分占据的水分子的O-H⋯O氢键相连,并且这种排列通过一对N-H⋯O氢键和C-H⋯O相互作用得到加强。其中一个乙酯基团的乙基原子在两个位置上无序排列,占有率为0.716 (5):0.284 (5)。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0dca/3588479/8018d7890069/e-69-0o389-fig1.jpg

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