Information card for entry 2238012

Structure parameters

• Chemical name: <i>N</i>-(2-Bromo-4-methylphenyl)-2-(5-methyl-2-phenylpyrazolo[1,5-<i>a</i>]pyrimidin-7-yl)acetamide
• Formula: C22 H19 Br N4 O
• Calculated formula: C22 H19 Br N4 O
• SMILES: O=C(Cc1cc(C)nc2n1nc(c2)c1ccccc1)Nc1ccc(cc1Br)C
• Title of publication: <i>N</i>-(2-Bromo-4-methylphenyl)-2-(5-methyl-2-phenylpyrazolo[1,5-<i>a</i>]pyrimidin-7-yl)acetamide
• Authors of publication: Bassoude, Ibtissam; Berteina-Raboin, Sabine; Essassi, El Mokhtar; Guillaumet, Gérald; El Ammari, Lahcen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o829
• a: 9.8102 ± 0.0006 Å
• b: 7.2915 ± 0.0004 Å
• c: 27.0162 ± 0.0014 Å
• α: 90°
• β: 92.942 ± 0.003°
• γ: 90°
• Cell volume: 1929.95 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.089
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes