Information card for entry 4033695

Structure parameters

• Formula: C21 H21 N O7
• Calculated formula: C21 H21 N O7
• SMILES: O(C)c1c(OC)ccc2c1C(=O)N1C2(O)C(=O)c2c(CC1)cc(OC)c(OC)c2
• Title of publication: Intramolecular Arylation of Tertiary Enamides through Pd(OAc)₂-Catalyzed Dehydrogenative Cross-Coupling Reaction: Construction of Fused N-Heterocyclic Scaffolds and Synthesis of Isoindolobenzazepine Alkaloids.
• Authors of publication: Zhu, Wenju; Tong, Shuo; Zhu, Jieping; Wang, Mei-Xiang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 5
• Pages of publication: 2870 - 2878
• a: 8.5519 ± 0.0016 Å
• b: 13.646 ± 0.003 Å
• c: 15.984 ± 0.003 Å
• α: 90°
• β: 100.924 ± 0.003°
• γ: 90°
• Cell volume: 1831.5 ± 0.6 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 4
• 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: 0.0521
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No