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6-[(2-Methyl-phen-yl)sulfan-yl]-5-propyl-pyrimidine-2,4(1H,3H)-dione.

ABSTRACT: In the title pyrimidine-2,4-dione derivative, C14H16N2O2S, the dihedral angle between the six-membered rings is 77.81?(10)°. The mol-ecule is twisted about the Cp-S (p = pyrimidine) bond, with a C-S-C-N torsion angle of -59.01?(17)°. An intramolecular C-H?S hydrogen bond generates an S(5) ring motif. In the crystal, bifurcated acceptor N-H?O and C-H?O hydrogen bonds generate inversion-related dimers incorporating R 2 (1)(9) and R 2 (2)(8) loops. These dimers are connected into a chain extending along the a-axis direction by a second pair of inversion-related N-H?O hydrogen bonds, forming another R 2 (2)(8) loop. The crystal structure is further stabilized by weak inter-molecular C-H?? inter-actions, generating a three-dimensional network.

SUBMITTER: Haress NG

PROVIDER: S-EPMC4120546 | biostudies-other | 2014 Jul

REPOSITORIES: biostudies-other

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6-[(2-Methyl-phen-yl)sulfan-yl]-5-propyl-pyrimidine-2,4(1H,3H)-dione.

Haress Nadia G NG Ghabbour Hazem A HA El-Emam Ali A AA Chidan Kumar C S CS Fun Hoong-Kun HK

Acta crystallographica. Section E, Structure reports online 20140614 Pt 7

In the title pyrimidine-2,4-dione derivative, C14H16N2O2S, the dihedral angle between the six-membered rings is 77.81 (10)°. The mol-ecule is twisted about the Cp-S (p = pyrimidine) bond, with a C-S-C-N torsion angle of -59.01 (17)°. An intramolecular C-H⋯S hydrogen bond generates an S(5) ring motif. In the crystal, bifurcated acceptor N-H⋯O and C-H⋯O hydrogen bonds generate inversion-related dimers incorporating R 2 (1)(9) and R 2 (2)(8) loops. These dimers are connected into a chain extending ...[more]

PMID: 25161558

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