Information card for entry 2243766

Structure parameters

• Chemical name: 1-(4-Chlorophenyl)-4-(4-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid
• Formula: C23 H21 Cl N2 O3
• Calculated formula: C23 H21 Cl N2 O3
• SMILES: Clc1ccc([C@H]2[C@@H](C(=O)N(C3=C2C(=O)CCC3)c2ccc(cc2)C)C(=O)N)cc1.Clc1ccc([C@@H]2[C@H](C(=O)N(C3=C2C(=O)CCC3)c2ccc(cc2)C)C(=O)N)cc1
• Title of publication: Crystal structures of 1-(4-chlorophenyl)-4-(4-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid and 4-(4-methoxyphenyl)-1-(4-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile
• Authors of publication: Allah, Omyma A. Abd; Kaur, Manpreet; Akkurt, Mehmet; Mohamed, Shaaban K.; Tamam, Asmaa H. A.; Elgarhy, Sahar M. I.; Jasinski, Jerry P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 4
• Pages of publication: 351 - 355
• a: 27.9446 ± 0.0004 Å
• b: 8.4311 ± 0.0001 Å
• c: 35.0101 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8248.51 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes