Information card for entry 2244134

Structure parameters

• Chemical name: 1,6-Diamino-2-oxo-4-phenyl-1,2-dihydropyridine-3,5-dicarbonitrile
• Formula: C13 H9 N5 O
• Calculated formula: C13 H9 N5 O
• SMILES: c1(=O)c(c(c(c(n1N)N)C#N)c1ccccc1)C#N
• Title of publication: Crystal structures and Hirshfeld surface analyses of 2-amino-4-(4-bromophenyl)-6-oxo-1-phenyl-1,4,5,6-tetrahydropyridine-3-carbonitrile hemihydrate and 1,6-diamino-2-oxo-4-phenyl-1,2-dihydropyridine-3,5-dicarbonitrile
• Authors of publication: Naghiyev, Farid N.; Khrustalev, Victor N.; Venskovsky, Nikolai U.; Tereshina, Tatiana A.; Khalilov, Ali N.; Akkurt, Mehmet; Bhattarai, Ajaya; Mamedov, İbrahim G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 8
• a: 8.6444 ± 0.0001 Å
• b: 8.9104 ± 0.0002 Å
• c: 16.0902 ± 0.0002 Å
• α: 79.196 ± 0.001°
• β: 86.485 ± 0.001°
• γ: 69.003 ± 0.002°
• Cell volume: 1136.52 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes