Information card for entry 4033554

Structure parameters

• Formula: C23 H18 Br N O5 S
• Calculated formula: C23 H18 Br N O5 S
• SMILES: Brc1cc2[C@H]3N(S(=O)(=O)Oc4ccccc34)[C@H](c2cc1)CC(=O)OCc1ccccc1
• Title of publication: Tandem Rh-Catalyzed Oxidative C-H Olefination and Cyclization of Enantiomerically Enriched Benzo-1,3-Sulfamidates: Stereoselective Synthesis of trans-1,3-Disubstituted Isoindolines.
• Authors of publication: Achary, Raghavendra; Jung, In-A; Lee, Hyeon-Kyu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 7
• Pages of publication: 3864 - 3878
• a: 5.65 ± 0.0007 Å
• b: 13.3279 ± 0.0015 Å
• c: 28.334 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2133.6 ± 0.4 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 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: 0.0602
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No