Information card for entry 7119077

Structure parameters

• Formula: C21 H14 Cl N O5
• Calculated formula: C21 H14 Cl N O5
• SMILES: c12ccc(cc1C1=C(C(C(=O)N2)C(=O)OCC)C(=O)c2c(C1=O)cccc2)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: 22.142 ± 0.002 Å
• b: 15.2704 ± 0.0016 Å
• c: 12.2599 ± 0.0017 Å
• α: 90°
• β: 115.973 ± 0.004°
• γ: 90°
• Cell volume: 3726.6 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0758
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1484
• Weighted residual factors for all reflections included in the refinement: 0.1636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No