The crystal and molecular structure of 2-S-methylthiouracil |
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| Authors: | J.S. Casas E.E. Castellano M.S. García-Tasende A. Sánchez J. Sordo J. Zukerman-Schpector |
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| Affiliation: | (1) Departamento de Química Inorgánica, Facultade de Farmacia, Universidade de Santiago de Compostela, 15706 Santiago de Compostela, Galicia, Spain;(2) Instituto de Física de Sao Carlos, Universidade de Sao Paulo, Caixa Postal 369, CEP 13560 Sao Carlos, SP, Brazil |
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| Abstract: | 2-S-Methylthiouracil crystallizes in the triclinic space group P with unit cell dimensions a = 5.508(4), b = 7.175(3), c = 8.522(2) Å,  = 80.83(2),  = 80.43(3),  = 76.86(3)°, and Z = 2. The molecule exists in the crystal in the lactam form and is essentially planar. The molecular packing consists of molecules linked in centrosymmetric hydrogen-bonded pairs. The effects of methylation and subsequent metallation on the 2-thiouracil structure are discussed. |
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| Keywords: | 2-thiouracil derivatives crystal structure S-methyl-thiouracil hydrogen bonding structural methylation and metallation effects |
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