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6-(氯甲基)-4-(4-氯苯基)-2-氧代-1,2,3,4-四氢嘧啶-5-羧酸乙酯的晶体结构

Crystal structure of ethyl 6-(chloro-meth-yl)-4-(4-chloro-phen-yl)-2-oxo-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.

作者信息

Bharanidharan S, Saleem H, Gunasekaran B, Padusha M Syed Ali, Suresh M

机构信息

Department of Physics, Annamalai University, Annamalainagar 608 002, Tamil Nadu, India.

Department of Physics & Nano Technology, SRM University, SRM Nagar, Kattankulathur, Kancheepuram District, Chennai 603 203, Tamil Nadu, India.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2014 Oct 24;70(Pt 11):o1185-6. doi: 10.1107/S1600536814023046. eCollection 2014 Nov 1.

Abstract

In the title compound, C14H14Cl2N2O3, the chloro-phenyl ring makes a dihedral angle of 87.08 (9)° with the tetra-hydro-pyrimidine ring. There is a short intra-molecular C-H⋯O contact present. In the crystal, mol-ecules are linked via pairs of N-H⋯O hydrogen bonds, forming inversion dimers with an R (2) 2(8) ring motif. The dimers are linked via a second pair of N-H⋯O hydrogen bonds, this time enclosing an R (4) 4(20) ring motif, forming ribbons along [100]. The ribbons are linked via C-H⋯O hydrogen bonds, forming sheets lying parallel to (001). The terminal ethyl group is disordered over two positions with an occupancy ratio of 0.654 (17):0.346 (17).

摘要

在标题化合物C₁₄H₁₄Cl₂N₂O₃中,氯苯基环与四氢嘧啶环形成的二面角为87.08 (9)°。存在一个短的分子内C—H⋯O接触。在晶体中,分子通过N—H⋯O氢键对相连,形成具有R (2) 2(8)环模式的反演二聚体。这些二聚体通过第二对N—H⋯O氢键相连,这次形成R (4) 4(20)环模式,沿[100]方向形成带状结构。这些带状结构通过C—H⋯O氢键相连,形成平行于(001)的片层。末端乙基在两个位置上无序,占有率比为0.654 (1⁷):0.346 (1⁷)。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d6e3/4257316/5d37f7b9d35e/e-70-o1185-fig1.jpg

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