Information card for entry 4034708

Structure parameters

• Formula: C6 H8 F2 N2 O
• Calculated formula: C6 H8 F2 N2 O
• SMILES: FC(F)c1n[nH]c(c1)C(O)C
• Title of publication: Regioselective Synthesis of Functionalized 3- or 5-Fluoroalkyl Isoxazoles and Pyrazoles from Fluoroalkyl Ynones and Binucleophiles.
• Authors of publication: Chalyk, Bohdan A.; Khutorianskyi, Andrii; Lysenko, Andrii; Fil, Yulia; Kuchkovska, Yuliya O.; Gavrilenko, Konstantin S.; Bakanovych, Iulia; Moroz, Yurii S.; Gorlova, Alina O.; Grygorenko, Oleksandr O.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 7.914 ± 0.004 Å
• b: 10.509 ± 0.005 Å
• c: 9.039 ± 0.005 Å
• α: 90°
• β: 105.295 ± 0.011°
• γ: 90°
• Cell volume: 725.1 ± 0.6 ų
• Cell temperature: 138 ± 2 K
• Ambient diffraction temperature: 138 ± 2 K
• Number of distinct elements: 5
• 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: 0.0825
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No