Information card for entry 7116651

Structure parameters

• Formula: C29 H24 N2 O2 S
• Calculated formula: C29 H24 N2 O2 S
• SMILES: C1=C(c2ccccc2)N=C(C(c2ccccc2)N1S(=O)(=O)c1ccc(cc1)C)c1ccccc1
• 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: 13.7344 ± 0.0007 Å
• b: 11.3573 ± 0.0006 Å
• c: 15.3726 ± 0.0009 Å
• α: 90°
• β: 95.591 ± 0.005°
• γ: 90°
• Cell volume: 2386.5 ± 0.2 ų
• Cell temperature: 180.01 ± 0.1 K
• Ambient diffraction temperature: 180.01 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0607
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No