Information card for entry 2015741

Structure parameters

• Chemical name: Ethyl 4-(5-amino-3-methyl-1H-pyrazol-1-yl)benzoate
• Formula: C13 H15 N3 O2
• Calculated formula: C13 H15 N3 O2
• SMILES: c1(ccc(cc1)n1nc(C)cc1N)C(=O)OCC
• Title of publication: Three substituted 4-pyrazolylbenzoates: hydrogen-bonded supramolecular structures in one, two and three dimensions
• Authors of publication: Portilla, Jaime; Mata, Ernesto G.; Nogueras, Manuel; Cobo, Justo; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o21 - o25
• a: 7.2228 ± 0.0004 Å
• b: 8.4433 ± 0.0003 Å
• c: 10.5938 ± 0.0005 Å
• α: 98.234 ± 0.003°
• β: 107.609 ± 0.002°
• γ: 97.907 ± 0.003°
• Cell volume: 598.13 ± 0.05 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: 0.0841
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes