Information card for entry 1553876

Structure parameters

• Formula: C44 H45 Br2 N3 O6 S2
• Calculated formula: C44 H45 Br2 N3 O6 S2
• SMILES: Br[C@]1(C[C@@H](N(S(=O)(=O)c2ccc(cc2)C)[C@@H]1OCC)N1[C@@H]2N(S(=O)(=O)c3ccc(cc3)C)C[C@@H]([C@]2(OCC)c2cc(Br)ccc12)c1ccccc1)c1ccccc1.Br[C@@]1(C[C@H](N(S(=O)(=O)c2ccc(cc2)C)[C@H]1OCC)N1[C@H]2N(S(=O)(=O)c3ccc(cc3)C)C[C@H]([C@@]2(OCC)c2cc(Br)ccc12)c1ccccc1)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: 13.823 ± 0.002 Å
• b: 11.5473 ± 0.0019 Å
• c: 30.267 ± 0.005 Å
• α: 90°
• β: 98.559 ± 0.006°
• γ: 90°
• Cell volume: 4777.4 ± 1.3 ų
• Cell temperature: 272 ± 2 K
• Ambient diffraction temperature: 272.29 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.154
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1613
• Weighted residual factors for all reflections included in the refinement: 0.2048
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No