Information card for entry 2244032

Structure parameters

• Chemical name: 5-Acetyl-2-amino-4-(4-bromophenyl)-6-oxo-1-phenyl-1,4,5,6-tetrahydropyridine-3-carbonitrile
• Formula: C20 H16 Br N3 O2
• Calculated formula: C20 H16 Br N3 O2
• SMILES: Brc1ccc([C@H]2[C@H](C(=O)C)C(=O)N(C(=C2C#N)N)c2ccccc2)cc1.Brc1ccc([C@@H]2[C@@H](C(=O)C)C(=O)N(C(=C2C#N)N)c2ccccc2)cc1
• Title of publication: Crystal structure and Hirshfeld surface analysis of 5-acetyl-2-amino-4-(4-bromophenyl)-6-oxo-1-phenyl-1,4,5,6-tetrahydropyridine-3-carbonitrile
• Authors of publication: Mamedov, Ibrahim G.; Khrustalev, Victor N.; Akkurt, Mehmet; Novikov, Anton P.; Asgarova, Ayten R.; Aliyeva, Khatira N.; Akobirshoeva, Anzurat A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 3
• a: 9.5889 ± 0.0007 Å
• b: 13.2144 ± 0.001 Å
• c: 14.4529 ± 0.001 Å
• α: 90°
• β: 103.939 ± 0.0018°
• γ: 90°
• Cell volume: 1777.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.1679
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes