Information card for entry 7160200

Structure parameters

• Formula: C17 H15 F3 N2 O
• Calculated formula: C17 H15 F3 N2 O
• Title of publication: Facile access to trifluoromethyl propargyl alcohol by metal-free transfer hydrogenation and cyanation of alkynyl ketones.
• Authors of publication: Ajitrao Kisan, Devadkar; Paul, Ishita; Dey, Soumyadip; Sau, Abhijit; Panda, Tarun K.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 23
• Journal issue: 1
• Pages of publication: 197 - 201
• a: 5.2957 ± 0.0003 Å
• b: 16.3601 ± 0.0012 Å
• c: 18.4809 ± 0.0013 Å
• α: 90°
• β: 94.244 ± 0.002°
• γ: 90°
• Cell volume: 1596.76 ± 0.19 ų
• Cell temperature: 139 ± 2 K
• Ambient diffraction temperature: 139 ± 2 K
• Number of distinct elements: 5
• 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: 0.0764
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1432
• Weighted residual factors for all reflections included in the refinement: 0.1588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No