Information card for entry 2018749

Structure parameters

• Chemical name: 6-Amino-2-thiouracil 1-methylpyrrolidin-2-one sesquisolvate
• Formula: C23 H37 N9 O5 S2
• Calculated formula: C23 H37 N9 O5 S2
• SMILES: N1C(=S)NC(=O)C=C1N.N1C(=S)NC(=O)C=C1N.N1(C)C(=O)CCC1.N1(C)C(=O)CCC1.N1(C)C(=O)CCC1
• Title of publication: Five pseudopolymorphs of 6-amino-2-thiouracil: absence of N—H···S hydrogen bonds
• Authors of publication: Hützler, Wilhelm Maximilian; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: 93 - 100
• a: 7.5509 ± 0.0007 Å
• b: 15.2328 ± 0.0012 Å
• c: 50.601 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5820.2 ± 0.8 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: 0.1821
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.1835
• Weighted residual factors for all reflections included in the refinement: 0.2288
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes