Information card for entry 1547527

Structure parameters

• Formula: C31 H30 Br F N2 O8 S
• Calculated formula: C31 H30 Br F N2 O8 S
• SMILES: Brc1ccc(C2=C[C@H]([C@@H](N2S(=O)(=O)c2ccc(N(=O)=O)cc2)C(=C)C(=O)OCC)c2ccc(F)cc2)cc1.O=C(OCC)C
• Title of publication: Enantioselective [4 + 1]-Annulation of α,β-Unsaturated Imines with Allylic Carbonates Catalyzed by a Hybrid P-Chiral Phosphine Oxide-Phosphine.
• Authors of publication: Li, Hanyuan; Luo, Jiesi; Li, Bojuan; Yi, Xizhen; He, Zhengjie
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 20
• Pages of publication: 5637 - 5640
• a: 13.794 ± 0.002 Å
• b: 7.4068 ± 0.0013 Å
• c: 15.014 ± 0.002 Å
• α: 90°
• β: 99.751 ± 0.004°
• γ: 90°
• Cell volume: 1511.8 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0259
• Residual factor for significantly intense reflections: 0.0215
• Weighted residual factors for significantly intense reflections: 0.0407
• Weighted residual factors for all reflections included in the refinement: 0.0411
• Goodness-of-fit parameter for all reflections included in the refinement: 0.873
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No