Information card for entry 4029036

Structure parameters

• Formula: C29 H30 N2 O6 S
• Calculated formula: C29 H30 N2 O6 S
• SMILES: S(=O)(=O)(N(C(c1cc2[nH]c(c(c2cc1)C)C)c1ccccc1)C(C(=O)OC)C(=O)OC)c1ccc(cc1)C
• Title of publication: Catalytic C6 Functionalization of 2,3-Disubstituted Indoles by Scandium Triflate.
• Authors of publication: Liu, Hua; Zheng, Chao; You, Shu-Li
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 3
• Pages of publication: 1047
• a: 10.7718 ± 0.0015 Å
• b: 20.433 ± 0.003 Å
• c: 12.4019 ± 0.0017 Å
• α: 90°
• β: 99.058 ± 0.003°
• γ: 90°
• Cell volume: 2695.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No