Information card for entry 1549383

Structure parameters

• Chemical name: 3-Bpin-5-F-2-Me-1-SO2Ph indoline
• Formula: C21 H25 B F N O4 S
• Calculated formula: C21 H25 B F N O4 S
• SMILES: B1([C@@H]2[C@@H](C)N(c3c2cc(cc3)F)S(=O)(=O)c2ccccc2)OC(C(C)(C)O1)(C)C.B1([C@H]2[C@H](C)N(c3c2cc(cc3)F)S(=O)(=O)c2ccccc2)OC(C(C)(C)O1)(C)C
• Title of publication: Metal-free borylative dearomatization of indoles: exploring the divergent reactivity of aminoborane C-H borylation catalysts.
• Authors of publication: Jayaraman, Arumugam; Misal Castro, Luis C.; Desrosiers, Vincent; Fontaine, Frédéric-Georges
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 22
• Pages of publication: 5057 - 5063
• a: 10.5498 ± 0.0005 Å
• b: 19.255 ± 0.0009 Å
• c: 10.4914 ± 0.0005 Å
• α: 90°
• β: 105.495 ± 0.002°
• γ: 90°
• Cell volume: 2053.72 ± 0.17 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No