Information card for entry 7115643

Structure parameters

• Formula: C20 H22 N2 O6
• Calculated formula: C20 H22 N2 O6
• SMILES: c12ccccc1c1[C@@](C(=O)OC)(N(C(=O)C[C@]3(CC)CCC(=O)n2c13)OC)O.c12ccccc1c1[C@](C(=O)OC)(N(C(=O)C[C@@]3(CC)CCC(=O)n2c13)OC)O
• 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: 9.3854 ± 0.0018 Å
• b: 18.319 ± 0.003 Å
• c: 11.434 ± 0.002 Å
• α: 90°
• β: 109.579 ± 0.003°
• γ: 90°
• Cell volume: 1852.2 ± 0.6 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: 0.0977
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No