Information card for entry 7119079

Structure parameters

• Formula: C25 H17 Cl N2 O5
• Calculated formula: C25 H17 Cl N2 O5
• SMILES: c1cccc[n+]1[C@@H](C(=O)OC)[C@@]1(C(=O)Nc2ccc(cc12)Cl)C1=C([O-])c2ccccc2C1=O.c1cccc[n+]1[C@H](C(=O)OC)[C@]1(C(=O)Nc2ccc(cc12)Cl)C1=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: 11.783 ± 0.0018 Å
• b: 13.245 ± 0.002 Å
• c: 15.8627 ± 0.0018 Å
• α: 90°
• β: 94.265 ± 0.004°
• γ: 90°
• Cell volume: 2468.8 ± 0.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No