Information card for entry 4033864

Structure parameters

• Formula: C35 H31 N O2
• Calculated formula: C35 H31 N O2
• SMILES: O=C(OCC)/C=C/C[C@H]1[C@@H](c2c([nH]c3ccccc23)C1(c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Synergistic Catalysis for Asymmetric [3 + 2] Cycloadditions of 2-Indolylmethanols with <i>α,β</i>-Unsaturated Aldehydes.
• Authors of publication: Mao, Jia; Zhang, Hao; Ding, Xiang-Feng; Luo, Xiaoyan; Deng, Wei-Ping
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 17
• Pages of publication: 11186 - 11194
• a: 11.5493 ± 0.0003 Å
• b: 14.4808 ± 0.0004 Å
• c: 15.7452 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2633.28 ± 0.12 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 169.99 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No