Information card for entry 4037863

Structure parameters

• Formula: C6 H13 Cl F3 N O3
• Calculated formula: C6 H13 Cl F3 N O3
• SMILES: O.[Cl-].FC(F)(F)C(CC(=O)O)CC[NH3+]
• Title of publication: Deoxofluorination of (Hetero)aromatic Acids.
• Authors of publication: Trofymchuk, Serhii; Bugera, Maksym; Klipkov, Anton A.; Razhyk, Bohdan; Semenov, Sergey; Tarasenko, Karen; Starova, Viktoriia S.; Zaporozhets, Olga A.; Tananaiko, Oksana Y.; Alekseenko, Anatoliy N.; Pustovit, Yurii; Kiriakov, Oleksandr; Gerus, Igor I.; Tolmachev, Andrei A.; Mykhailiuk, Pavel K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 25.7809 ± 0.0017 Å
• b: 6.5384 ± 0.0007 Å
• c: 25.2124 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4249.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0972
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No