Information card for entry 4515253

Structure parameters

• Formula: C18 H12 N2 O5 S
• Calculated formula: C18 H12 N2 O5 S
• SMILES: C1(=O)c2cccc3c2n(cc3)C2(C(=O)OC)c3c(cccc3)S(=O)(=O)N12
• 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: 8.4139 ± 0.0008 Å
• b: 8.7598 ± 0.0011 Å
• c: 11.5432 ± 0.0014 Å
• α: 104.951 ± 0.006°
• β: 108.859 ± 0.007°
• γ: 96.299 ± 0.005°
• Cell volume: 760.3 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0806
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No