Information card for entry 1553879

Structure parameters

• Formula: C25 H21 Br N2 O2 S
• Calculated formula: C25 H21 Br N2 O2 S
• SMILES: Brc1ccc2n(ccc2c1)C1N(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: 24.816 ± 0.003 Å
• b: 10.401 ± 0.0011 Å
• c: 16.9512 ± 0.0018 Å
• α: 90°
• β: 96.192 ± 0.002°
• γ: 90°
• Cell volume: 4349.8 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No