Information card for entry 1555813

Structure parameters

• Formula: C27 H23 N O4 S
• Calculated formula: C27 H23 N O4 S
• SMILES: Cc1ccc(cc1)S(=O)(=O)n1c2ccccc2c2c1c1ccccc1c(c2C)C(=O)OCC
• Title of publication: Rh(III)-Catalyzed Cascade Annulation/C-H Activation of o-Ethynylanilines with Diazo Compounds: One-Pot Synthesis of Benzo[a]carbazoles via 1,4-Rhodium Migration.
• Authors of publication: Guo, Songjin; Yuan, Kai; Gu, Meng; Lin, Aijun; Yao, Hequan
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 20
• Pages of publication: 5236 - 5239
• a: 9.3674 ± 0.0005 Å
• b: 22.177 ± 0.0012 Å
• c: 11.7 ± 0.0007 Å
• α: 90°
• β: 106.835 ± 0.002°
• γ: 90°
• Cell volume: 2326.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1088
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1842
• Weighted residual factors for all reflections included in the refinement: 0.204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No