Information card for entry 7119073

Structure parameters

• Formula: C26 H17 N O5
• Calculated formula: C26 H17 N O5
• SMILES: c12ccccc1C1=C(C(C(=O)N2)C(=O)c2ccc(cc2)OC)C(=O)c2ccccc2C1=O
• 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: 11.2312 ± 0.0012 Å
• b: 16.239 ± 0.002 Å
• c: 22.524 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4108 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.1101
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No