Information card for entry 4024491

Structure parameters

• Formula: C36 H33 N O4
• Calculated formula: C36 H33 N O4
• SMILES: C\1(=C\C(=O)OCC)[C@H]2C(=C(C[C@@H]3[C@H]2C(=O)N(C3=O)c2ccccc2)C)C(=C(CC1)c1ccccc1)c1ccccc1.C\1(=C\C(=O)OCC)[C@@H]2C(=C(C[C@H]3[C@@H]2C(=O)N(C3=O)c2ccccc2)C)C(=C(CC1)c1ccccc1)c1ccccc1
• 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: 11.8175 ± 0.001 Å
• b: 8.5654 ± 0.0007 Å
• c: 28.864 ± 0.003 Å
• α: 90°
• β: 101.646 ± 0.001°
• γ: 90°
• Cell volume: 2861.5 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0641
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No