Information card for entry 4032092

Structure parameters

• Formula: C16 H12 F2 N2 O2
• Calculated formula: C16 H12 F2 N2 O2
• SMILES: O=C(OC)Cc1n(nc2c1cc(F)cc2)c1ccc(F)cc1
• Title of publication: Substrate-Controlled Transformation of Azobenzenes to Indazoles and Indoles via Rh(III)-Catalysis.
• Authors of publication: Cai, Shangjun; Lin, Songyun; Yi, Xiangli; Xi, Chanjuan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 1
• Pages of publication: 512 - 520
• a: 7.6259 ± 0.0015 Å
• b: 10.43 ± 0.002 Å
• c: 17.696 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1407.5 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No