Information card for entry 7115642

Structure parameters

• Formula: C20 H22 N2 O5
• Calculated formula: C20 H22 N2 O5
• SMILES: c12ccccc1c1c3[C@@](CCC(=O)n23)(CC)CC(=O)[C@@]1(C(=O)OC)NOC.c12ccccc1c1c3[C@](CCC(=O)n23)(CC)CC(=O)[C@]1(C(=O)OC)NOC
• 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: 9.6837 ± 0.0008 Å
• b: 9.5017 ± 0.0008 Å
• c: 20.5631 ± 0.0017 Å
• α: 90°
• β: 92.044 ± 0.001°
• γ: 90°
• Cell volume: 1890.8 ± 0.3 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 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: 0.0681
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No