Information card for entry 4033120

Structure parameters

• Formula: C25 H21 N O2
• Calculated formula: C25 H21 N O2
• SMILES: O=C1N(c2ccccc2C2=C(C3(CC12C)C=CC(=O)C=C3)c1ccccc1)C
• Title of publication: Palladium-Catalyzed Construction of Tetracyclic Scaffolds via the 1,7-Enyne Carbocyclization/Iodophenol Dearomatization Cascade.
• Authors of publication: Xia, Yu; Wang, Li-Jing; Wang, Jia; Chen, Si; Shen, Yi; Guo, Chun-Huan; Liang, Yong-Min
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 23
• Pages of publication: 12386 - 12394
• a: 23.2457 ± 0.001 Å
• b: 9.0807 ± 0.0004 Å
• c: 18.6858 ± 0.0009 Å
• α: 90°
• β: 96.79 ± 0.004°
• γ: 90°
• Cell volume: 3916.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1279
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No