Information card for entry 8102815

Structure parameters

• Chemical name: 6-amino-3-cyclopropyl-1-ethyl-1H-pyrimidine-2,4-dione C~9~ H~13~ N~3~ O~2~ ^.^ H~2~O
• Formula: C9 H15 N3 O3
• Calculated formula: C9 H15 N3 O3
• Title of publication: Crystal structure of 6-amino-3-cyclopropyl-1-ethyl-1H-pyrimidine-2,4-dione hydrate, C9H13N3O2 · H2O
• Authors of publication: Harald Euler; Armin Kirfel; Amelie Zech; Jörg Hockemeyer; Christa E. Müller
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 3
• Pages of publication: 595
• a: 21.1214 ± 0.0017 Å
• b: 8.6055 ± 0.0006 Å
• c: 12.9371 ± 0.0008 Å
• α: 90°
• β: 115.599 ± 0.003°
• γ: 90°
• Cell volume: 2120.6 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No