Information card for entry 2018297

Structure parameters

• Common name: 2-aminopyrimidine‒6-propyl-2-thiouracil (1/2)
• Chemical name: 2-aminopyrimidine bis(6-propyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one)
• Formula: C18 H25 N7 O2 S2
• Calculated formula: C18 H25 N7 O2 S2
• SMILES: n1c(nccc1)N.N1C(=S)NC(=O)C=C1CCC.N1C(=S)NC(=O)C=C1CCC
• Title of publication: Cocrystals of 6-propyl-2-thiouracil: N—H···O <i>versus</i> N—H···S hydrogen bonds
• Authors of publication: Tutughamiarso, Maya; Egert, Ernst
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o439 - o445
• a: 7.6094 ± 0.0005 Å
• b: 12.9888 ± 0.0006 Å
• c: 20.8838 ± 0.0014 Å
• α: 90°
• β: 99.179 ± 0.005°
• γ: 90°
• Cell volume: 2037.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes