Information card for entry 2212524

Structure parameters

• Chemical name: N-Benzyl-5-phenyl-1H-pyrazole-3-carboxamide
• Formula: C17 H15 N3 O
• Calculated formula: C17 H15 N3 O
• SMILES: O=C(NCc1ccccc1)c1n[nH]c(c2ccccc2)c1
• Title of publication: <i>N</i>-Benzyl-5-phenyl-1<i>H</i>-pyrazole-3-carboxamide
• Authors of publication: Yan-Qing Ge; Yong Xia; Fang Wei; Wen-Liang Dong; Bao-Xiang Zhao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1186 - o1187
• a: 11.0909 ± 0.0001 Å
• b: 8.1044 ± 0.0001 Å
• c: 32.0936 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2884.74 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.065
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes