Information card for entry 4033696

Structure parameters

• Formula: C20 H17 N O5
• Calculated formula: C20 H17 N O5
• SMILES: O1COc2c1ccc1c2C=C2N(CC1)C(=O)c1c2ccc(OC)c1OC
• 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: 15.012 ± 0.005 Å
• b: 7.022 ± 0.002 Å
• c: 15.989 ± 0.005 Å
• α: 90°
• β: 108.633 ± 0.003°
• γ: 90°
• Cell volume: 1597.1 ± 0.9 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.191
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No