Information card for entry 4037861

Structure parameters

• Formula: C6 H13 Cl F3 N O3
• Calculated formula: C6 H13 Cl F3 N O3
• SMILES: O.[Cl-].FC(F)(F)C([NH3+])CCCC(=O)O
• 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: 11.4374 ± 0.0005 Å
• b: 25.6538 ± 0.0009 Å
• c: 7.4152 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2175.71 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.109
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1733
• Weighted residual factors for all reflections included in the refinement: 0.1978
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No