Information card for entry 2244040

Structure parameters

• Chemical name: 2-Amino-4-(4-methoxyphenyl)-6-oxo-1-phenyl-1,4,5,6-tetrahydropyridine-3-carbonitrile
• Formula: C19 H17 N3 O2
• Calculated formula: C19 H17 N3 O2
• SMILES: O=C1N(C(=C(C(C1)c1ccc(OC)cc1)C#N)N)c1ccccc1
• Title of publication: Crystal structure and Hirshfeld surface analysis of 2-amino-4-(4-methoxyphenyl)-6-oxo-1-phenyl-1,4,5,6-tetrahydropyridine-3-carbonitrile
• Authors of publication: Asadov, Khammed A.; Khrustalev, Victor N.; Dobrokhotova, Ekaterina V.; Akkurt, Mehmet; Huseynova, Afet T.; Akobirshoeva, Anzurat A.; Huseynov, Elnur Z.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 3
• a: 12.91 ± 0.003 Å
• b: 6.32 ± 0.0013 Å
• c: 21.17 ± 0.004 Å
• α: 90°
• β: 106.48 ± 0.03°
• γ: 90°
• Cell volume: 1656.3 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.80246 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes