Information card for entry 1513468

Structure parameters

• Formula: C30 H27 Cl N2 O4 S
• Calculated formula: C30 H27 Cl N2 O4 S
• SMILES: Clc1ccc(cc1)c1c2c3c(n1S(=O)(=O)c1ccc(cc1)C)ccc(c3C(=O)N(C(=O)C2=C)C(C)(C)C)C
• Title of publication: Dearomatization Strategy and Palladium-Catalyzed Domino Reaction: Construction of Azepino[5,4,3-cd]indoles from 2-Alkynylanilines.
• Authors of publication: Zheng, Chen; Chen, Jin Jin; Fan, Renhua
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 3
• Pages of publication: 816 - 819
• a: 13.995 ± 0.011 Å
• b: 10.384 ± 0.009 Å
• c: 18.902 ± 0.015 Å
• α: 90°
• β: 101.9 ± 0.011°
• γ: 90°
• Cell volume: 2688 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.071
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No