Information card for entry 4037864

Structure parameters

• Formula: C6 H11 Cl F3 N O2
• Calculated formula: C6 H11 Cl F3 N O2
• SMILES: [Cl-].FC(F)(F)C(CCC(=O)O)C[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: 11.8335 ± 0.0011 Å
• b: 9.7817 ± 0.0006 Å
• c: 8.4036 ± 0.0007 Å
• α: 90°
• β: 109.386 ± 0.009°
• γ: 90°
• Cell volume: 917.58 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No