Information card for entry 7119076

Structure parameters

• Formula: C20 H12 F N O5
• Calculated formula: C20 H12 F N O5
• SMILES: c12ccc(cc1C1=C(C(C(=O)N2)C(=O)OC)C(=O)c2ccccc2C1=O)F
• Title of publication: Two-carbon ring expansion of isatin: a convenient construction of a dibenzo[b,d]azepinone scaffold
• Authors of publication: Rong-Guo Shi; Xiao-Hua Wang; Ruzhang Liu; Chao-Guo Yan
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 6280
• a: 11.727 ± 0.006 Å
• b: 12.81 ± 0.006 Å
• c: 12.935 ± 0.006 Å
• α: 103.837 ± 0.013°
• β: 115.433 ± 0.012°
• γ: 91.903 ± 0.014°
• Cell volume: 1683.3 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2987
• Residual factor for significantly intense reflections: 0.0904
• Weighted residual factors for significantly intense reflections: 0.1861
• Weighted residual factors for all reflections included in the refinement: 0.232
• Goodness-of-fit parameter for all reflections included in the refinement: 0.848
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No