Information card for entry 2231744

Structure parameters

• Chemical name: 4-(4-Bromophenyl)-2-oxo-1,2,5,6-tetrahydrobenzo[<i>h</i>]quinoline- 3-carbonitrile
• Formula: C20 H13 Br N2 O
• Calculated formula: C20 H13 Br N2 O
• SMILES: Brc1ccc(c2c3c([nH]c(=O)c2C#N)c2ccccc2CC3)cc1
• Title of publication: 4-(4-Bromophenyl)-2-oxo-1,2,5,6-tetrahydrobenzo[<i>h</i>]quinoline-3-carbonitrile
• Authors of publication: Asiri, Abdullah M.; Faidallah, Hassan M.; Al-Youbi, Abdulrahman O.; Alamry, Khalid A.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2469
• a: 22.6906 ± 0.0005 Å
• b: 8.506 ± 0.0002 Å
• c: 17.6112 ± 0.0005 Å
• α: 90°
• β: 106.498 ± 0.003°
• γ: 90°
• Cell volume: 3259.13 ± 0.15 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: 0.0328
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes