Information card for entry 7157513

Structure parameters

• Formula: C15 H18 B F2 N O2 S
• Calculated formula: C15 H18 B F2 N O2 S
• Title of publication: Novel usage of 2-BTSO₂CF₂H for metal-free electrophilic difluoroalkanethiolation of indoles.
• Authors of publication: Wei, Jun; Bao, Kun; Wang, Yuan; Sheng, Rong; Hu, Jinbo
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 24
• Pages of publication: 4556 - 4559
• a: 8.2789 ± 0.0003 Å
• b: 13.5084 ± 0.0005 Å
• c: 29.7538 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3327.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0869
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.184
• Weighted residual factors for all reflections included in the refinement: 0.2059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No