Information card for entry 7160001

Structure parameters

• Formula: C6 H9 Cl F3 N O3
• Calculated formula: C6 H9 Cl F3 N O3
• Title of publication: 4- Trifluoromethoxy Proline: Synthesis of Stereoisomers and Lipophilicity Study
• Authors of publication: Logvinenko, Ivan G.; Sadkova, Iryna V.; Tolmachova, Nataliya A.; Shishkina, Svitlana V.; Daniliuc, Constantin Gabriel; Haufe, Guenter; Kondratov, Ivan S.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2024
• a: 5.4353 ± 0.0002 Å
• b: 7.005 ± 0.0003 Å
• c: 23.8253 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 907.13 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.0661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No