Information card for entry 7151842

Structure parameters

• Formula: C12 H11 F2 N O2
• Calculated formula: C12 H11 F2 N O2
• SMILES: FC1(F)c2c(NC\1=C/C(=O)C)ccc(OC)c2
• Title of publication: A cascade process for the synthesis of gem-difluoromethylene compounds.
• Authors of publication: Chen, Zixian; Zhu, Jiangtao; Xie, Haibo; Li, Shan; Wu, Yongming; Gong, Yuefa
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 10
• Pages of publication: 3878 - 3885
• a: 5.8677 ± 0.0008 Å
• b: 12.9406 ± 0.0018 Å
• c: 14.433 ± 0.002 Å
• α: 90°
• β: 94.076 ± 0.002°
• γ: 90°
• Cell volume: 1093.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0668
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No