Information card for entry 2238624

Structure parameters

• Chemical name: <i>N</i>-(4-Acetyl-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5-yl)-<i>N</i>-methyl-2-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)benzamide
• Formula: C29 H25 N5 O3
• Calculated formula: C29 H25 N5 O3
• SMILES: O=C(c1ccccc1n1c(C)nc2c(c1=O)cccc2)N(c1n(nc(c1C(=O)C)C)c1ccccc1)C
• Title of publication: <i>N</i>-(4-Acetyl-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5-yl)-<i>N</i>-methyl-2-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)benzamide
• Authors of publication: Meneghetti, Fiorella; Maggio, Benedetta
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 10
• Pages of publication: o1582
• a: 8.617 ± 0.004 Å
• b: 20.438 ± 0.005 Å
• c: 15.038 ± 0.005 Å
• α: 90°
• β: 106.27 ± 0.02°
• γ: 90°
• Cell volume: 2542.3 ± 1.6 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: 0.2675
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No