Information card for entry 1553877

Structure parameters

• Formula: C43 H38 Br N3 O4 S2
• Calculated formula: C43 H38 Br N3 O4 S2
• SMILES: Brc1cc2n(cc(c2cc1)[C@H](CN(S(=O)(=O)c1ccc(cc1)C)CC#C)c1ccccc1)[C@H]1N(S(=O)(=O)c2ccc(cc2)C)C=C(C1)c1ccccc1.Brc1cc2n(cc(c2cc1)[C@@H](CN(S(=O)(=O)c1ccc(cc1)C)CC#C)c1ccccc1)[C@@H]1N(S(=O)(=O)c2ccc(cc2)C)C=C(C1)c1ccccc1
• Title of publication: Rhodium(ii)-catalyzed intermolecular [3 + 2] annulation of N-vinyl indoles with N-tosyl-1,2,3-triazoles via an aza-vinyl Rh carbene
• Authors of publication: Jiang, Bo; Shi, Min
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 12
• Pages of publication: 2459
• a: 11.936 ± 0.0015 Å
• b: 13.1209 ± 0.0017 Å
• c: 13.8558 ± 0.0016 Å
• α: 89.702 ± 0.004°
• β: 84.883 ± 0.003°
• γ: 66.69 ± 0.003°
• Cell volume: 1983.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1209
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1505
• Weighted residual factors for all reflections included in the refinement: 0.1878
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No