Information card for entry 4024492

Structure parameters

• Formula: C24 H22 O4
• Calculated formula: C24 H22 O4
• SMILES: O=C1c2c(cccc2)C(=O)C2=C1CC(=C1C2/C(=C/C(=O)OCC)CCC=C1)C
• Title of publication: Synthesis of Vinylcycloheptadienes by the Nickel-Catalyzed Three-Component [3 + 2 + 2] Cocyclization. Application to the Synthesis of Polycyclic Compounds
• Authors of publication: Shinsuke Komagawa; Kouhei Takeuchi; Ikuo Sotome; Isao Azumaya; Hyuma Masu; Ryu Yamasaki; Shinichi Saito
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 3323 - 3329
• a: 8.319 ± 0.003 Å
• b: 15.649 ± 0.005 Å
• c: 14.325 ± 0.004 Å
• α: 90°
• β: 93.669 ± 0.003°
• γ: 90°
• Cell volume: 1861.1 ± 1 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 3
• 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: 0.0603
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1382
• Goodness-of-fit parameter for all reflections included in the refinement: 0.821
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No