Information card for entry 1568913

Structure parameters

• Formula: C31 H26 N4 O3 S
• Calculated formula: C31 H26 N4 O3 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)c1n(c2n(nnc2c2ccc(OC)cc2)Cc2ccccc2)c2c(c1)cccc2
• Title of publication: Asymmetric rhodium-catalyzed click cycloaddition to access C-N axially chiral <i>N</i>-triazolyl indoles.
• Authors of publication: Zhou, Li; Li, Yankun; Li, Shunian; Shi, Zhenwei; Zhang, Xue; Tung, Chen-Ho; Xu, Zhenghu
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 19
• Pages of publication: 5182 - 5187
• a: 8.2557 ± 0.0005 Å
• b: 14.5568 ± 0.0009 Å
• c: 21.8087 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2620.9 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No