Information card for entry 7115640

Structure parameters

• Formula: C20 H22 N2 O5
• Calculated formula: C20 H22 N2 O5
• SMILES: c12ccccc1cc1C(CCC(=O)n21)(CC)CC(=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: 12.199 ± 0.003 Å
• b: 12.84 ± 0.003 Å
• c: 14.621 ± 0.003 Å
• α: 100.605 ± 0.004°
• β: 114.357 ± 0.004°
• γ: 104.026 ± 0.004°
• Cell volume: 1916.8 ± 0.8 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0896
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.156
• Weighted residual factors for all reflections included in the refinement: 0.178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No