Information card for entry 2221767

Structure parameters

• Chemical name: 1-(4-Methoxyphenyl)-3-phenyl-1<i>H</i>-pyrazol-5-amine
• Formula: C16 H15 N3 O
• Calculated formula: C16 H15 N3 O
• SMILES: O(c1ccc(n2nc(cc2N)c2ccccc2)cc1)C
• Title of publication: 1-(4-Methoxyphenyl)-3-phenyl-1<i>H</i>-pyrazol-5-amine
• Authors of publication: Kumarasinghe, Isuru R.; Hruby, Victor J.; Nichol, Gary S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o1170
• a: 14.9638 ± 0.0006 Å
• b: 6.3639 ± 0.0002 Å
• c: 28.2466 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2689.87 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes