Information card for entry 2235221

Structure parameters

• Chemical name: <i>N</i>-(1-Acetyl-5-benzoyl-1,4,5,6-tetrahydropyrrolo[3,4-<i>c</i>]pyrazol-3- yl)benzamide
• Formula: C21 H18 N4 O3
• Calculated formula: C21 H18 N4 O3
• SMILES: O=C(N1Cc2n(nc(NC(=O)c3ccccc3)c2C1)C(=O)C)c1ccccc1
• Title of publication: <i>N</i>-(1-Acetyl-5-benzoyl-1,4,5,6-tetrahydropyrrolo[3,4-<i>c</i>]pyrazol-3-yl)benzamide
• Authors of publication: Bai, Xiao-Guang; Wang, Ju-Xian; Wang, Yu-Cheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1677
• a: 5.32163 ± 0.00011 Å
• b: 21.1878 ± 0.0005 Å
• c: 16.4585 ± 0.0003 Å
• α: 90°
• β: 96.9378 ± 0.0017°
• γ: 90°
• Cell volume: 1842.17 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0584
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1439
• Weighted residual factors for all reflections included in the refinement: 0.1497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes