Information card for entry 4037619

Structure parameters

• Formula: C5 H6 F3 N O
• Calculated formula: C5 H6 F3 N O
• SMILES: FC(F)(F)[C@@H]1NC(=O)CC1
• Title of publication: Deoxofluorination of Aliphatic Carboxylic Acids: a Route to Trifluoromethyl-Substituted Derivatives.
• Authors of publication: Bugera, Maksym; Trofymchuk, Serhii; Tarasenko, Karen; Zaporozhets, Olga; Pustovit, Yurii; Mykhailiuk, Pavel K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 9.4 ± 0.004 Å
• b: 6.986 ± 0.004 Å
• c: 10.481 ± 0.006 Å
• α: 90°
• β: 113.12 ± 0.02°
• γ: 90°
• Cell volume: 633 ± 0.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No