Information card for entry 4034531

Structure parameters

• Formula: C35 H41 Br N2 O9
• Calculated formula: C35 H41 Br N2 O9
• SMILES: Brc1cc2c([C@]([C@@H](c3cn(c4ccccc34)C(=O)OC(C)(C)C)C(=O)OC)(C(=O)N2C(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)cc1
• Title of publication: Catalytic Asymmetric Synthesis of Chiral Bis(indolyl)methanes Using a Ts-PyBidine-Nickel Complex.
• Authors of publication: Sato, Ryo; Tosaka, Takuya; Masu, Hyuma; Arai, Takayoshi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 21
• Pages of publication: 14248 - 14257
• a: 10.9644 ± 0.0002 Å
• b: 30.3343 ± 0.0005 Å
• c: 11.0367 ± 0.0002 Å
• α: 90°
• β: 98.842 ± 0.0008°
• γ: 90°
• Cell volume: 3627.15 ± 0.11 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No