Information card for entry 1549382

Structure parameters

• Formula: C21 H29 N O3 S Si
• Calculated formula: C21 H29 N O3 S Si
• SMILES: S(=O)(=O)(N1[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c2ccccc12)C)c1ccccc1.S(=O)(=O)(N1[C@@H]([C@@H](O[Si](C)(C)C(C)(C)C)c2ccccc12)C)c1ccccc1
• 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: 11.6959 ± 0.0003 Å
• b: 16.06 ± 0.0004 Å
• c: 11.9522 ± 0.0003 Å
• α: 90°
• β: 91.981 ± 0.001°
• γ: 90°
• Cell volume: 2243.71 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0438
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No