Information card for entry 4032677

Structure parameters

• Formula: C22 H20 Br N O6 S
• Calculated formula: C22 H20 Br N O6 S
• SMILES: N12[C@@H](C[C@H]([C@@H]1c1cc(ccc1OS2(=O)=O)Br)/C=C/C(=O)OC)CC(=O)c1ccccc1
• Title of publication: Organocatalytic Asymmetric Mannich/Aza-Michael Cascade Reaction of δ-Formyl-α,β-unsaturated Ketones with Cyclic N-Sulfimines: Enantioselective Synthesis of Benzosulfamidate-Fused Pyrrolidines.
• Authors of publication: Kim, Hanna; Kim, Yerin; Kim, Sung-Gon
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• a: 11.4848 ± 0.0005 Å
• b: 11.4848 ± 0.0005 Å
• c: 28.4095 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3245.2 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0554
• Weighted residual factors for all reflections included in the refinement: 0.0616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No