Information card for entry 4029038

Structure parameters

• Formula: C29 H30 N2 O6 S
• Calculated formula: C29 H30 N2 O6 S
• SMILES: S(=O)(=O)(N(C(C(=O)OC)C(=O)OC)C(c1cc2c(c([nH]c2cc1)C)C)c1ccccc1)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: 9.8415 ± 0.0009 Å
• b: 10.5577 ± 0.001 Å
• c: 14.1518 ± 0.0013 Å
• α: 70.033 ± 0.002°
• β: 79.613 ± 0.002°
• γ: 89.068 ± 0.002°
• Cell volume: 1357.8 ± 0.2 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: 0.0531
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No