Information card for entry 2311325

Structure parameters

• Chemical name: 2-Amino-4-(4-chlorophenyl)-1-(4-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
• Formula: C23 H20 Cl N3 O
• Calculated formula: C23 H20 Cl N3 O
• SMILES: Clc1ccc(C2C3=C(N(C(=C2C#N)N)c2ccc(cc2)C)CCCC3=O)cc1
• Title of publication: Crystal structure of 2-amino-4-(4-chloro-phen-yl)-1-(4-methyl-phen-yl)-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carbo-nitrile.
• Authors of publication: Mohamed, Shaaban K.; Akkurt, Mehmet; Jasinski, Jerry P.; Allah, Omyma A A Abd; Albayati, Mustafa R.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2015
• Journal volume: 71
• Journal issue: Pt 12
• Pages of publication: o949 - 50
• a: 8.7759 ± 0.0003 Å
• b: 10.6399 ± 0.0003 Å
• c: 20.7929 ± 0.0007 Å
• α: 90°
• β: 93.842 ± 0.003°
• γ: 90°
• Cell volume: 1937.17 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0739
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1273
• Weighted residual factors for all reflections included in the refinement: 0.1436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No