Information card for entry 7119074

Structure parameters

• Formula: C25 H13 F2 N O4
• Calculated formula: C25 H13 F2 N O4
• SMILES: c12ccc(cc1C1=C(C(C(=O)N2)C(=O)c2ccc(cc2)F)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: 10.033 ± 0.004 Å
• b: 19.091 ± 0.008 Å
• c: 10.544 ± 0.005 Å
• α: 90°
• β: 107.453 ± 0.011°
• γ: 90°
• Cell volume: 1926.6 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1723
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1387
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No