Information card for entry 1567717

Structure parameters

• Formula: C13 H5 Cl F5 N O
• Calculated formula: C13 H5 Cl F5 N O
• SMILES: Clc1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
• Title of publication: Chemo- and regio-selective amidation of indoles with isocyanates using borane Lewis acids
• Authors of publication: Dasgupta, Ayan; Guerzoni, Michael G.; Alotaibi, Nusaybah; van Ingen, Yara; Farshadfar, Kaveh; Richards, Emma; Ariafard, Alireza; Melen, Rebecca L.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 19
• Pages of publication: 5982 - 5990
• a: 5.6086 ± 0.0002 Å
• b: 9.3087 ± 0.0003 Å
• c: 23.8205 ± 0.0007 Å
• α: 90°
• β: 90.95 ± 0.003°
• γ: 90°
• Cell volume: 1243.47 ± 0.07 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• 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: 0.0431
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No