Information card for entry 2225272

Structure parameters

• Chemical name: 9-(3-Methoxyphenyl)-6,6-dimethyl-4-phenyl-2,3,5,6,7,9- hexahydrothieno[3,2-<i>b</i>]quinolin-8(4<i>H</i>)-one 1,1-dioxide
• Formula: C26 H27 N O4 S
• Calculated formula: C26 H27 N O4 S
• SMILES: S1(=O)(=O)C2=C(N(C3=C(C2c2cc(OC)ccc2)C(=O)CC(C3)(C)C)c2ccccc2)CC1
• Title of publication: 9-(3-Methoxyphenyl)-6,6-dimethyl-4-phenyl-2,3,5,6,7,9-hexahydrothieno[3,2-<i>b</i>]quinolin-8(4<i>H</i>)-one 1,1-dioxide
• Authors of publication: Wang, Shun-Hua; Jiang, Yue-Ning; Zhang, Jiang-Na
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o527
• a: 11.2488 ± 0.0014 Å
• b: 14.8013 ± 0.0018 Å
• c: 13.3866 ± 0.0016 Å
• α: 90°
• β: 92.747 ± 0.007°
• γ: 90°
• Cell volume: 2226.3 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• 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: 0.0664
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes