Information card for entry 2018298

Structure parameters

• Common name: <i>N</i>-(6-acetamidopyridin-2-yl)acetamide‒6-propyl-2-thiouracil (1/2)
• Chemical name: <i>N</i>-(6-acetamidopyridin-2-yl)acetamide bis(6-propyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one)
• Formula: C23 H31 N7 O4 S2
• Calculated formula: C23 H31 N7 O4 S2
• SMILES: n1c(cccc1NC(=O)C)NC(=O)C.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: 37.9355 ± 0.0012 Å
• b: 76.88 ± 0.003 Å
• c: 10.5666 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 30817.3 ± 1.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0742
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 0.906
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes