Information card for entry 7158120

Structure parameters

• Chemical name: 2,2,2‒Trifluoroethyl (4‒methylpyridin‒2‒yl)carbamate
• Formula: C9 H9 F3 N2 O2
• Calculated formula: C9 H9 F3 N2 O2
• SMILES: FC(F)(F)COC(=O)Nc1nccc(c1)C
• Title of publication: Catalyst-free synthesis of substituted pyridin-2-yl, quinolin-2-yl, and isoquinolin-1-yl carbamates from the corresponding hetaryl ureas and alcohols.
• Authors of publication: Kasatkina, Svetlana O.; Geyl, Kirill K.; Baykov, Sergey V.; Boyarskaya, Irina A.; Boyarskiy, Vadim P.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 27
• Pages of publication: 6059 - 6065
• a: 4.8119 ± 0.0002 Å
• b: 10.5336 ± 0.0004 Å
• c: 10.7314 ± 0.0004 Å
• α: 114.87 ± 0.004°
• β: 94.157 ± 0.004°
• γ: 90.003 ± 0.003°
• Cell volume: 491.92 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No