Information card for entry 4515254

Structure parameters

• Formula: C26 H17 F3 N2 O4 S
• Calculated formula: C26 H17 F3 N2 O4 S
• SMILES: C1(=O)c2cccc3c2n(cc3)[C@](C(F)(F)F)(c2cn(c3c2cccc3)S(=O)(=O)c2ccc(cc2)C)O1
• Title of publication: Enantioselective Indole N‒H Functionalization Enabled by Addition of Carbene Catalyst to Indole Aldehyde at Remote Site
• Authors of publication: Yang, Xing; Luo, Guoyong; Zhou, Liejin; Liu, Bin; Zhang, Xiaolei; Gao, Hui; Jin, Zhichao; Chi, Yonggui Robin
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Pages of publication: 10971
• a: 9.9025 ± 0.0007 Å
• b: 8.5425 ± 0.0005 Å
• c: 26.6115 ± 0.0016 Å
• α: 90°
• β: 97.442 ± 0.002°
• γ: 90°
• Cell volume: 2232.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.079
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No