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Methyl 4-[(5-chloro-pyrimidin-2-yl)carbamo-yl]benzoate.

ABSTRACT: Mol-ecules of the title compound, C(13)H(10)ClN(3)O(3), form centrosymmetric dimers via inter-molecular N-H?N hydrogen bonds generating an R(2) (2)(8) motif. The dimers are further connected through an O?Cl-C halogen bond [O?Cl = 3.233?(1)?Å and O?Cl-C = 167.33?(1)°] into a chain along [110]. The secondary amide group adopts a cis conformation. Weak C-H?N hydrogen bonds among the methyl benzoate and pyrimidyl rings are also observed in the crystal structure.

SUBMITTER: Lu CH

PROVIDER: S-EPMC3212268 | biostudies-literature | 2011 Aug

REPOSITORIES: biostudies-literature

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Methyl 4-[(5-chloro-pyrimidin-2-yl)carbamo-yl]benzoate.

Lu Chun-Hsiang CH Wu Chia-Jun CJ Yeh Chun-Wei CW Chen Jhy-Der JD

Acta crystallographica. Section E, Structure reports online 20110702 Pt 8

Mol-ecules of the title compound, C(13)H(10)ClN(3)O(3), form centrosymmetric dimers via inter-molecular N-H⋯N hydrogen bonds generating an R(2) (2)(8) motif. The dimers are further connected through an O⋯Cl-C halogen bond [O⋯Cl = 3.233 (1) Å and O⋯Cl-C = 167.33 (1)°] into a chain along [110]. The secondary amide group adopts a cis conformation. Weak C-H⋯N hydrogen bonds among the methyl benzoate and pyrimidyl rings are also observed in the crystal structure. ...[more]

PMID: 22090925

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Methyl 4-[(pyrimidin-2-yl)carbamo-yl]benzoate.

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