Information card for entry 2015522

Structure parameters

• Chemical name: 3,7-diamino-2,5-dimethylpyrazolo[1,5-a]pyrimidine monohydrate
• Formula: C8 H13 N5 O
• Calculated formula: C8 H13 N5 O
• Title of publication: A hydrogen-bonded chain of rings in 7-amino-5-<i>tert</i>-butyl-2-methylpyrazolo[1,5-<i>a</i>]pyrimidine, and a hydrogen-bonded framework structure in 3,7-diamino-2,5-dimethylpyrazolo[1,5-<i>a</i>]pyrimidine monohydrate
• Authors of publication: Portilla, Jaime; Quiroga, Jairo; Torre, José M. de la; Cobo, Justo; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o521 - o524
• a: 8.097 ± 0.0002 Å
• b: 9.8881 ± 0.0003 Å
• c: 11.9661 ± 0.0003 Å
• α: 90°
• β: 96.23 ± 0.005°
• γ: 90°
• Cell volume: 952.4 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0686
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes