Information card for entry 4033929

Structure parameters

• Formula: C29 H25 N O2
• Calculated formula: C29 H25 N O2
• SMILES: O=C(OCC)c1cc(c2c3ccccc3n(c2c1C)C)c1ccc(cc1)c1ccccc1
• Title of publication: Three-Component Cascade Synthesis of Carbazoles through [1s,6s] Sigmatropic Shift under Metal-Free Conditions.
• Authors of publication: Chen, Shanping; Jiang, Pingyu; Wang, Pu; Pei, Yong; Huang, Huawen; Xiao, Fuhong; Deng, Guo-Jun
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 6
• Pages of publication: 3121 - 3131
• a: 13.95 ± 0.004 Å
• b: 11.207 ± 0.003 Å
• c: 15.265 ± 0.005 Å
• α: 90°
• β: 112.269 ± 0.004°
• γ: 90°
• Cell volume: 2208.5 ± 1.1 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.121
• Residual factor for significantly intense reflections: 0.0886
• Weighted residual factors for significantly intense reflections: 0.1387
• Weighted residual factors for all reflections included in the refinement: 0.1506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.231
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No