Information card for entry 2015278

Structure parameters

• Chemical name: 7-Amino-2,5-dimethylpyrazolo[1,5-a]pyrimidine hemihydrate
• Formula: C8 H11 N4 O0.5
• Calculated formula: C8 H11 N4 O0.5
• SMILES: O.n1n2c(nc(cc2N)C)cc1C
• Title of publication: 7-Amino-2,5-dimethylpyrazolo[1,5-<i>a</i>]pyrimidine hemihydrate redetermined at 120K: a three-dimensional hydrogen-bonded framework
• Authors of publication: Portilla, Jaime; Quiroga, Jairo; Cobo, Justo; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o186 - o189
• a: 16.0851 ± 0.0005 Å
• b: 7.9458 ± 0.0003 Å
• c: 8.0003 ± 0.0003 Å
• α: 90°
• β: 117.309 ± 0.002°
• γ: 90°
• Cell volume: 908.55 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes