Information card for entry 7119075

Structure parameters

• Formula: C25 H13 Cl F N O4
• Calculated formula: C25 H13 Cl F N O4
• SMILES: c1cccc2c1C(=O)C1=C(C2=O)c2cc(ccc2NC(=O)C1C(=O)c1ccc(cc1)F)Cl
• 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: 9.9815 ± 0.0012 Å
• b: 10.7217 ± 0.0012 Å
• c: 10.8522 ± 0.0013 Å
• α: 66.536 ± 0.003°
• β: 86.529 ± 0.004°
• γ: 76.874 ± 0.003°
• Cell volume: 1036.9 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0936
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.16
• Weighted residual factors for all reflections included in the refinement: 0.1765
• 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