Information card for entry 7115644

Structure parameters

• Formula: C20 H22 N2 O6
• Calculated formula: C20 H22 N2 O6
• SMILES: c12c(cccc1)c(c1C(CCC(=O)n21)(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: 9.6391 ± 0.0008 Å
• b: 27.15 ± 0.002 Å
• c: 8.0064 ± 0.0007 Å
• α: 90°
• β: 111.845 ± 0.002°
• γ: 90°
• Cell volume: 1944.8 ± 0.3 ų
• Cell temperature: 187 ± 2 K
• Ambient diffraction temperature: 187 ± 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: 0.1346
• Residual factor for significantly intense reflections: 0.086
• Weighted residual factors for significantly intense reflections: 0.2117
• Weighted residual factors for all reflections included in the refinement: 0.242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No