Information card for entry 1553632

Structure parameters

• Formula: C20 H19 Br N2 O5 S
• Calculated formula: C20 H19 Br N2 O5 S
• SMILES: Brc1cccc([C@@H]2[C@@H](C3=NS(=O)(=O)c4c3cccc4)[C@@](O)(CC[C@H]2N(=O)=O)C)c1
• Title of publication: Organocatalytic regioselective, diastereoselective, and enantioselective annulation of cyclic 1-azadienes with γ-nitro ketones via 3,4-cyclization
• Authors of publication: Yu, Lu; Cheng, Yuyu; Qi, Fei; Li, Rou; Li, Pengfei
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 7
• Pages of publication: 1336
• a: 8.8208 ± 0.0003 Å
• b: 12.857 ± 0.0004 Å
• c: 18.1141 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2054.3 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1259
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.0689
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No