Information card for entry 2015743

Structure parameters

• Chemical name: 4-(5-Amino-3-methyl-1H-pyrazol-1-yl)benzoic acid monohydrate
• Formula: C11 H13 N3 O3
• Calculated formula: C11 H13 N3 O3
• SMILES: c1(C(=O)O)ccc(cc1)n1nc(C)cc1N.O
• 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: 8.0166 ± 0.0002 Å
• b: 7.5082 ± 0.0002 Å
• c: 18.5507 ± 0.0005 Å
• α: 90°
• β: 91.814 ± 0.0016°
• γ: 90°
• Cell volume: 1116.01 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.054
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes