Information card for entry 2015742

Structure parameters

• Chemical name: Methyl 4-(5-amino-3-tert-butyl-1H-pyrazol-1-yl)benzoate
• Formula: C15 H19 N3 O2
• Calculated formula: C15 H19 N3 O2
• SMILES: c1(C(=O)OC)ccc(n2nc(C(C)(C)C)cc2N)cc1
• 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: 6.1272 ± 0.0002 Å
• b: 11.6374 ± 0.0003 Å
• c: 20.3182 ± 0.0007 Å
• α: 90°
• β: 98.629 ± 0.002°
• γ: 90°
• Cell volume: 1432.38 ± 0.08 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes