Information card for entry 7120755

Structure parameters

• Formula: C15 H11 F4 N O2 S
• Calculated formula: C15 H11 F4 N O2 S
• SMILES: c1(cc(ccc1/C=C/c1ccccc1)F)NS(=O)(=O)C(F)(F)F
• Title of publication: Palladium-Catalyzed Denitrogenative Functionalizations of Benzotriazoles with Alkenes and 1,3-Dienes
• Authors of publication: Tang, Yefeng; Wang, Yuanhao; Li, Yuanhe; Fan, Yijun; Wang, Zhiguo
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 9.3189 ± 0.0006 Å
• b: 17.4284 ± 0.0011 Å
• c: 17.8836 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2904.5 ± 0.4 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0812
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No