Information card for entry 7107473

Structure parameters

• Formula: C23 H16 F2 N2 O
• Calculated formula: C23 H16 F2 N2 O
• SMILES: FC1(F)/C(=N\c2ccc(OC)cc2)n2c(c3c1cccc3)cc1c2cccc1
• Title of publication: Rh-catalyzed intramolecular sp2 C-H bond difluoromethylenation
• Authors of publication: Yajun Li; Jiangtao Zhu; Haibo Xie; Shan Li; Dongjie Peng; Zhengke Li; Yongming Wu; Yuefa Gong
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 3136
• a: 11.1029 ± 0.0011 Å
• b: 12.9419 ± 0.0013 Å
• c: 12.5303 ± 0.0012 Å
• α: 90°
• β: 94.973 ± 0.002°
• γ: 90°
• Cell volume: 1793.7 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1545
• Weighted residual factors for all reflections included in the refinement: 0.1625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No