Abstract
A single crystal X-ray diffraction analysis of 4-dichloromethylene-5-benzoyl-6-phenyl-perhydropyrimidin-2-one and its functionally substituted analogue with a methylcarbonyl substituent at the N(1) atom in the heterocycle is performed. The molecules of both compounds have two chiral centers. Only rel(S,R)-diastereomers are found in the crystals (the crystals are centrosymmetric). In the 4-dichloromethylene-5-benzoyl-6-phenyl-perhydropyrimidin-2-one molecule the heterocycle is in the С(6)-sofa conformation, whereas the molecule of the substituted analogue has a distorted boat conformation. Due to classical hydrogen bonds there are 1D and 0D supramolecular structures in the crystals of the studied compounds. Interactions of the С–H⋯O type, which only stabilize the structure of already formed associates rather than link the chains or dimers with each other, are also noted.
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Original Russian Text © 2017 E. V. Mironova, D. B. Krivolapov, I. A. Litvinov, L. V. Mustakimova, V.A. Mamedov.
Translated from Zhurnal Strukturnoi Khimii, Vol. 58, No. 2, pp. 379–382, February–March, 2017.
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Mironova, E.V., Krivolapov, D.B., Litvinov, I.A. et al. Molecular and crystal structure of 4-dichloromethylene-5-benzoyl-6-phenyl-perhydropyrimidin-2-one and its N(1)-substituted analogue. J Struct Chem 58, 362–365 (2017). https://doi.org/10.1134/S0022476617020202
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DOI: https://doi.org/10.1134/S0022476617020202