Information card for entry 7157555

Structure parameters

• Formula: C38 H40 Br N O2
• Calculated formula: C38 H40 Br N O2
• SMILES: Brc1cccc2c([C@H]3Oc4c([C@@H]([C@@H]3c3ccccc3)c3cc(c(O)c(c3)C(C)(C)C)C(C)(C)C)cc(cc4)C)c[nH]c12
• Title of publication: Construction of chiral chroman scaffolds via catalytic asymmetric (4 + 2) cyclizations of para-quinone methide derivatives with 3-vinylindoles.
• Authors of publication: Wu, Shu-Fang; Tu, Man-Su; Hang, Qing-Qing; Zhang, Shu; Ding, Haixia; Zhang, Yu-Chen; Shi, Feng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 28
• Pages of publication: 5388 - 5399
• a: 10.382 ± 0.003 Å
• b: 15.766 ± 0.004 Å
• c: 20.036 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3279.5 ± 1.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• 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: 0.1011
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1422
• Weighted residual factors for all reflections included in the refinement: 0.1594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No