Information card for entry 4033515

Structure parameters

• Formula: C21 H21 Br N3 O6 S
• Calculated formula: C21 H20.5 Br N3 O6 S
• SMILES: Brc1ccc2c(N([C@@H]3N(S(=O)(=O)c4ccc(cc4)C)C[C@@H]([C@]23N(=O)=O)C=C)C(=O)OC)c1
• Title of publication: Pd-Catalyzed Asymmetric Dearomative Cycloaddition for Construction of Optically Active Pyrroloindoline and Cyclopentaindoline Derivatives: Access to 3a-Aminopyrroloindolines.
• Authors of publication: Zhang, Jun-Qi; Tong, Feifei; Sun, Bing-Bing; Fan, Wei-Tai; Chen, Jun-Bo; Hu, Dandan; Wang, Xing-Wang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 5
• Pages of publication: 2882 - 2891
• a: 7.052 ± 0.0005 Å
• b: 22.3291 ± 0.0013 Å
• c: 27.6452 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4353.1 ± 0.5 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.0724
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No