Information card for entry 7115645

Structure parameters

• Formula: C20 H22 N2 O6
• Calculated formula: C20 H22 N2 O6
• SMILES: O=C1n2c3c(cccc3)c(c2C(CC1)(CC)CC(=O)O)C(=N\OC)\C(=O)OC
• Title of publication: Formal [3+3] cycloaddition of indol-2-yl carbinol with azadiene and the oxidative ring expansion reaction for the synthesis of indole azepinones
• Authors of publication: Xue Zhong; You Li; Jing Zhang; Wu-Xia Zhang; Shi-Xue Wang; Fu-She Han
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 11181
• a: 11.626 ± 0.005 Å
• b: 10.168 ± 0.004 Å
• c: 15.862 ± 0.006 Å
• α: 90°
• β: 97.357 ± 0.008°
• γ: 90°
• Cell volume: 1859.7 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0782
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.1456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No