Information card for entry 7153935

Structure parameters

• Formula: C34 H31 Cl I N O6 S
• Calculated formula: C34 H31 Cl I N O6 S
• SMILES: IC1=C(c2n(S(=O)(=O)c3ccc(cc3)C)c3ccccc3c2C(c2cc(Cl)ccc12)C(C(=O)OCC)C(=O)OCC)C1CC1
• Title of publication: Facile synthesis of 5H-benzo[b]carbazol-6-yl ketones via sequential reaction of Cu-catalyzed Friedel-Crafts alkylation, iodine-promoted cyclization, nucleophilic substitution and aromatization.
• Authors of publication: Wu, Jing; Wang, Dongping; Wang, Haolong; Wu, Fan; Li, Xincheng; Wan, Boshun
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 35
• Pages of publication: 6806 - 6811
• a: 8.38 ± 0.003 Å
• b: 9.942 ± 0.004 Å
• c: 19.911 ± 0.007 Å
• α: 87.992 ± 0.007°
• β: 88.509 ± 0.007°
• γ: 72.843 ± 0.007°
• Cell volume: 1583.9 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0893
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No