Information card for entry 7160004

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 G.; Haufe, Günter; Kondratov, Ivan S.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 39
• Pages of publication: 7982 - 7988
• a: 8.3231 ± 0.0007 Å
• b: 8.6507 ± 0.0007 Å
• c: 13.3347 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 960.11 ± 0.14 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 172.65 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: 0.0379
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No