Information card for entry 7154376

Structure parameters

• Formula: C18 H18 Br N O5 S
• Calculated formula: C18 H17 Br N O5 S
• SMILES: Brc1ccc(cc1)[C@]1(C(=O)OC(C)(C)C)NS(=O)(=O)Oc2ccccc12
• Title of publication: Rhodium-catalyzed asymmetric addition of arylboronic acids to cyclic N-sulfonyl ketimines towards the synthesis of α,α-diaryl-α-amino acid derivatives.
• Authors of publication: Takechi, Ryosuke; Nishimura, Takahiro
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 17
• Pages of publication: 4918 - 4924
• a: 9.3617 ± 0.0002 Å
• b: 13.1822 ± 0.0002 Å
• c: 14.7459 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1819.76 ± 0.06 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• 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: 0.0383
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No