Information card for entry 2016439

Structure parameters

• Chemical name: 5-Amino-1-(4-methoxybenzoyl)-3-methylpyrazole
• Formula: C12 H13 N3 O2
• Calculated formula: C12 H13 N3 O2
• SMILES: O=C(n1nc(cc1N)C)c1ccc(OC)cc1
• Title of publication: A hydrogen-bonded chain of rings in 5-amino-1-(4-methoxybenzoyl)-3-methylpyrazole and a three-dimensional hydrogen-bonded framework in 5-amino-3-methyl-1-(2-nitrobenzoyl)pyrazole
• Authors of publication: Quiroga, Jairo; Portilla, Jaime; Low, John N.; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o76 - o79
• a: 6.192 ± 0.0015 Å
• b: 9.192 ± 0.002 Å
• c: 10.546 ± 0.002 Å
• α: 73.69 ± 0.02°
• β: 85.634 ± 0.017°
• γ: 82.83 ± 0.03°
• Cell volume: 571.1 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0757
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes