Information card for entry 7224641

Structure parameters

• Formula: C10 H7 F3 N2 O2
• Calculated formula: C10 H7 F3 N2 O2
• SMILES: FC(F)(F)[C@](c1ccccc1)(C#N)CN(=O)=O
• Title of publication: Catalytic asymmetric synthesis of enantioenriched β-nitronitrile bearing a C-CF3 stereogenic center
• Authors of publication: Jakhar, Ajay; Kumari, Prathibha; Nazish, Mohd; Khan, Noor-ul Hasan; Kureshy, Rukhsana Ilyas; Abdi, Sayed H. R.; Eringathodi, Suresh
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 8.085 ± 0.005 Å
• b: 6.71 ± 0.004 Å
• c: 10.341 ± 0.006 Å
• α: 90°
• β: 93.418 ± 0.009°
• γ: 90°
• Cell volume: 560 ± 0.6 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: 0.1184
• Residual factor for significantly intense reflections: 0.0902
• Weighted residual factors for significantly intense reflections: 0.1719
• Weighted residual factors for all reflections included in the refinement: 0.1827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No