Information card for entry 2231746

Structure parameters

• Chemical name: 4-(1,3-Benzodioxol-5-yl)-2-oxo-1,2,5,6-tetrahydrobenzo[<i>h</i>]quinoline- 3-carbonitrile
• Formula: C21 H14 N2 O3
• Calculated formula: C21 H14 N2 O3
• SMILES: O=c1[nH]c2c3ccccc3CCc2c(c1C#N)c1cc2OCOc2cc1
• Title of publication: 4-(1,3-Benzodioxol-5-yl)-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: o2471
• a: 7.6586 ± 0.0003 Å
• b: 16.5858 ± 0.0005 Å
• c: 13.322 ± 0.0006 Å
• α: 90°
• β: 104.164 ± 0.004°
• γ: 90°
• Cell volume: 1640.77 ± 0.11 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes