Information card for entry 4033658

Structure parameters

• Formula: C11 H15 F3 N2 O3
• Calculated formula: C11 H15 F3 N2 O3
• SMILES: FC(F)(F)c1onc(c1)[C@H](NC(=O)OC(C)(C)C)C
• Title of publication: Synthesis of 5-(Fluoroalkyl)isoxazole Building Blocks by Regioselective Reactions of Functionalized Halogenoximes.
• Authors of publication: Chalyk, Bohdan A.; Hrebeniuk, Kateryna V.; Fil, Yulia V.; Gavrilenko, Konstantin S.; Rozhenko, Alexander B.; Vashchenko, Bohdan V.; Borysov, Oleksandr V.; Biitseva, Angelina V.; Lebed, Pavlo S.; Bakanovych, Iulia; Moroz, Yurii S.; Grygorenko, Oleksandr O.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 5.2476 ± 0.0009 Å
• b: 18.201 ± 0.002 Å
• c: 14.8426 ± 0.0018 Å
• α: 90 ± 0.2°
• β: 90.1 ± 0.2°
• γ: 90 ± 0.2°
• Cell volume: 1417.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1073
• Residual factor for significantly intense reflections: 0.0782
• Weighted residual factors for significantly intense reflections: 0.2024
• Weighted residual factors for all reflections included in the refinement: 0.226
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No