Information card for entry 2022629

Structure parameters

• Chemical name: 2-(4-Bromophenyl)-4-methyl-6-oxo-1-phenyl-1,6-dihydropyridine-3-carbonitrile
• Formula: C19 H13 Br N2 O
• Calculated formula: C19 H13 Br N2 O
• SMILES: Brc1ccc(c2n(c(=O)cc(c2C#N)C)c2ccccc2)cc1
• Title of publication: Crystal structure and Hirshfeld surface analysis of 2-(4-bromophenyl)-4-methyl-6-oxo-1-phenyl-1,6-dihydropyridine-3-carbonitrile
• Authors of publication: Naghiyev, Farid N.; Khrustalev, Victor N.; Dobrokhotova, Ekaterina V.; Akkurt, Mehmet; Khalilov, Ali N.; Bhattarai, Ajaya; Mamedov, İbrahim G.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 8
• a: 15.58979 ± 0.00016 Å
• b: 10.33883 ± 0.0001 Å
• c: 9.91195 ± 0.00009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1597.61 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes