Information card for entry 1553878

Structure parameters

• Formula: C31 H26 N2 O2 S
• Calculated formula: C31 H26 N2 O2 S
• SMILES: S(=O)(=O)(N1C(n2c3ccccc3cc2c2ccccc2)CC(=C1)c1ccccc1)c1ccc(cc1)C
• 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: 10.688 ± 0.002 Å
• b: 10.745 ± 0.002 Å
• c: 11.245 ± 0.002 Å
• α: 103.535 ± 0.004°
• β: 94.412 ± 0.004°
• γ: 96.045 ± 0.004°
• Cell volume: 1241.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0744
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.1554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No