Information card for entry 4030221

Structure parameters

• Formula: C15 H11 F2 N O3
• Calculated formula: C15 H11 F2 N O3
• SMILES: FC(F)(N=O)Cc1ccc(OC(=O)c2ccccc2)cc1
• Title of publication: Synthesis of gem-difluorinated nitroso compounds.
• Authors of publication: Smirnov, Vladimir O.; Struchkova, Marina I.; Arkhipov, Dmitry E.; Korlyukov, Alexander A.; Dilman, Alexander D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 23
• Pages of publication: 11819 - 11823
• a: 15.83 ± 0.002 Å
• b: 5.1326 ± 0.0007 Å
• c: 17.275 ± 0.002 Å
• α: 90°
• β: 107.501 ± 0.002°
• γ: 90°
• Cell volume: 1338.6 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No