Information card for entry 2232108

Structure parameters

• Chemical name: 4-(4-Chlorophenyl)-8-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile
• Formula: C17 H15 Cl N2 O
• Calculated formula: C17 H15 Cl N2 O
• SMILES: Clc1ccc(c2c3c([nH]c(=O)c2C#N)C(C)CCC3)cc1
• Title of publication: 4-(4-Chlorophenyl)-8-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile
• Authors of publication: Asiri, Abdullah M.; Al-Youbi, Abdulrahman O.; Faidallah, Hassan M.; Badahdah, Khadija O.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2596
• a: 18.6304 ± 0.0004 Å
• b: 18.7399 ± 0.0004 Å
• c: 8.5209 ± 0.0002 Å
• α: 90°
• β: 90.229 ± 0.002°
• γ: 90°
• Cell volume: 2974.89 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0703
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1811
• Weighted residual factors for all reflections included in the refinement: 0.1872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes