Acta Cryst. (2014). C70, 241-249 [ doi:10.1107/S2053229614001387 ]
Abstract: The preferred hydrogen-bonding patterns in the crystal structures of 5-propyl-2-thiouracil, C7H10N2OS, (I), 5-methoxy-2-thiouracil, C5H6N2O2S, (II), 5-methoxy-2-thiouracil-N,N-dimethylacetamide (1/1), C5H6N2O2S·C4H9NO, (IIa), 5,6-dimethyl-2-thiouracil, C6H8N2OS, (III), 5,6-dimethyl-2-thiouracil-1-methylpyrrolidin-2-one (1/1), C6H8N2OS·C5H9NO, (IIIa), 5,6-dimethyl-2-thiouracil-N,N-dimethylformamide (2/1), 2C6H8N2OS·C3H7NO, (IIIb), 5,6-dimethyl-2-thiouracil-N,N-dimethylacetamide (2/1), 2C6H8N2OS·C4H9NO, (IIIc), and 5,6-dimethyl-2-thiouracil-dimethyl sulfoxide (2/1), 2C6H8N2OS·C2H6OS, (IIId), were analysed. All eight structures contain R22(8) patterns. In (II), (IIa), (III) and (IIIa), they are formed by two N-HS hydrogen bonds, and in (I) by alternating pairs of N-HS and N-HO hydrogen bonds. In contrast, the structures of (IIIb), (IIIc) and (IIId) contain `mixed' R22(8) patterns with one N-HS and one N-HO hydrogen bond, as well as R22(8) motifs with two N-HO hydrogen bonds.
CCDC references: 982412, 982413, 982414, 982415, 982416, 982417, 982418 and 982419
Formula: C7H10N2OS, C5H6N2O2S, C5H6N2O2S·C4H9NO, C6H8N2OS, C6H8N2OS·C5H9NO, 2C6H8N2OS·C3H7NO, 2C6H8N2OS·C4H9NO and 2C6H8N2OS·C2H6OS
Keywords: crystal structure; mixed R22(8) patterns; N-HS hydrogen bonds; N-HO hydrogen bonds; 2-thiouracil derivatives; active pharmaceutical ingredients.
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