Information card for entry 2011614

Structure parameters

• Chemical name: 2-Hydroxyphenyl 2-methylpyrazolo[1,5-a]pyrimidin-6-yl ketone
• Formula: C14 H11 N3 O2
• Calculated formula: C14 H11 N3 O2
• SMILES: n1c(C)cc2ncc(cn12)C(=O)c1ccccc1O
• Title of publication: 2-Hydroxyphenyl 2-methylpyrazolo[1,5-<i>a</i>]pyrimidin-6-yl ketone
• Authors of publication: Quiroga, Jairo; Insuasty, Braulio; Abonia, Rodrigo; Mejía, Diana; Nogueras, Manuel; Sánchez, Adolfo; Cobo, Justo; Low, John Nicolson
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 12
• Pages of publication: 1455 - 1456
• a: 5.6004 ± 0.0002 Å
• b: 11.8172 ± 0.0005 Å
• c: 17.865 ± 0.007 Å
• α: 90°
• β: 98.71 ± 0.16°
• γ: 90°
• Cell volume: 1168.7 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.093
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes