Information card for entry 2231745

Structure parameters

• Chemical name: 4-(4-Methoxyphenyl)-2-oxo-1,2,5,6-tetrahydrobenzo[<i>h</i>]quinoline- 3-carbonitrile
• Formula: C21 H16 N2 O2
• Calculated formula: C21 H16 N2 O2
• SMILES: O=c1[nH]c2c3ccccc3CCc2c(c1C#N)c1ccc(OC)cc1
• Title of publication: 4-(4-Methoxyphenyl)-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: o2470
• a: 14.2016 ± 0.0002 Å
• b: 14.4725 ± 0.0002 Å
• c: 7.9935 ± 0.0001 Å
• α: 90°
• β: 96.017 ± 0.001°
• γ: 90°
• Cell volume: 1633.87 ± 0.04 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes