Information card for entry 4110137

Structure parameters

• Formula: C22 H24 O8.5
• Calculated formula: C22 H24 O8.25
• SMILES: O(C)C(=O)C1(CC2=C(C=CC3=C(C=C2)CC(C(=O)OC)(C(=O)OC)C3)C1)C(=O)OC.O
• Title of publication: Nickel(0)-Catalyzed [2 + 2 + 2 + 2] Cycloadditions of Terminal Diynes for the Synthesis of Substituted Cyclooctatetraenes
• Authors of publication: Paul A. Wender; Justin P. Christy
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 13402 - 13403
• a: 11.108 ± 0.002 Å
• b: 13.109 ± 0.002 Å
• c: 15.107 ± 0.003 Å
• α: 89.981 ± 0.002°
• β: 109.888 ± 0.002°
• γ: 95.894 ± 0.002°
• Cell volume: 2056.3 ± 0.6 ų
• Cell temperature: 128 K
• Ambient diffraction temperature: 128 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0719
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No