Information card for entry 2018299

Structure parameters

• Common name: 6-propyl-2-thiouracil
• Chemical name: 6-propyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• Formula: C7 H10 N2 O S
• Calculated formula: C7 H10 N2 O S
• SMILES: 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: 10.434 ± 0.0006 Å
• b: 11.132 ± 0.0006 Å
• c: 28.709 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3334.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0918
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes