Information card for entry 7119078

Structure parameters

• Formula: C30 H21 N3 O5
• Calculated formula: C30 H21 N3 O5
• SMILES: c12ccccc1C([O-])=C([C@]1([C@@H](c3ccc(cc3)N(=O)=O)[n+]3ccccc3)C(=O)Nc3c1cc(cc3)C)C2=O.c12ccccc1C([O-])=C([C@@]1([C@H](c3ccc(cc3)N(=O)=O)[n+]3ccccc3)C(=O)Nc3c1cc(cc3)C)C2=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: 12.8577 ± 0.0007 Å
• b: 14.7678 ± 0.0008 Å
• c: 16.2529 ± 0.0008 Å
• α: 90°
• β: 112.154 ± 0.0018°
• γ: 90°
• Cell volume: 2858.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.1104
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1613
• Weighted residual factors for all reflections included in the refinement: 0.1825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No