Information card for entry 2015521

Structure parameters

• Chemical name: 7-amino-5-tert-butyl-2-methylpyrazolo[1,5-a]pyrimidine
• Formula: C11 H16 N4
• Calculated formula: C11 H16 N4
• SMILES: n1c(C)cc2nc(C(C)(C)C)cc(N)n12
• 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: 9.8216 ± 0.0005 Å
• b: 11.3582 ± 0.0007 Å
• c: 12.2783 ± 0.0008 Å
• α: 70.429 ± 0.003°
• β: 69.895 ± 0.004°
• γ: 66.454 ± 0.004°
• Cell volume: 1147.66 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1159
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes