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Ethyl 4-(2-bromo-5-fluoro-phen-yl)-6-methyl-1-phenyl-2-thioxo-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.

ABSTRACT: In the title mol-ecule, C(20)H(18)BrFN(2)O(2)S, the pyrimidine ring adopts a flattened envelope conformation. The halogenated benzene ring is orthogonal to the planar part of the pyrimidine ring [dihedral angle = 89.05?(4)°], while the other phenyl ring is oriented at an angle of 85.14?(5)°. The ethoxy group is disordered over two orientations with site occpancies of ca 0.869?(4) and 0.131?(4). Intra-molecular C-H?Br and C-H?O hydrogen bonds generate S(5) and S(6) ring motifs. The crystal structure is stabilized by inter-molecular N-H?S, C-H?F, C-H?O and C-H?Br hydrogen bonds.

SUBMITTER: Fun HK

PROVIDER: S-EPMC2962151 | biostudies-literature | 2008 Jul

REPOSITORIES: biostudies-literature

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Ethyl 4-(2-bromo-5-fluoro-phen-yl)-6-methyl-1-phenyl-2-thioxo-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.

Fun Hoong-Kun HK Jebas Samuel Robinson SR Babu M M Patil P S PS Kalluraya B B Dharmaprakash S M SM

Acta crystallographica. Section E, Structure reports online 20080719 Pt 8

In the title mol-ecule, C(20)H(18)BrFN(2)O(2)S, the pyrimidine ring adopts a flattened envelope conformation. The halogenated benzene ring is orthogonal to the planar part of the pyrimidine ring [dihedral angle = 89.05 (4)°], while the other phenyl ring is oriented at an angle of 85.14 (5)°. The ethoxy group is disordered over two orientations with site occpancies of ca 0.869 (4) and 0.131 (4). Intra-molecular C-H⋯Br and C-H⋯O hydrogen bonds generate S(5) and S(6) ring motifs. The crystal struct ...[more]

PMID: 21203233

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