Information card for entry 7116650

Structure parameters

• Formula: C30 H23 Br N2 O3 S
• Calculated formula: C30 H23 Br N2 O3 S
• SMILES: Brc1ccc(C(=O)N(c2c(c3ccccc3)[nH]c(c2)c2ccccc2)S(=O)(=O)c2ccc(cc2)C)cc1
• Title of publication: Rh(II)-catalyzed cycloadditions of 1-tosyl 1,2,3-triazoles with 2H-azirines: switchable reactivity of Rh-azavinylcarbene as [2C]- or aza-[3C]-synthon
• Authors of publication: Yuanhao Wang; Xiaoqiang Lei; Yefeng Tang
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 4507
• a: 15.2526 ± 0.0008 Å
• b: 8.7689 ± 0.0004 Å
• c: 19.1451 ± 0.0011 Å
• α: 90°
• β: 90.857 ± 0.005°
• γ: 90°
• Cell volume: 2560.3 ± 0.2 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 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: 0.0791
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No