Information card for entry 4110136

Structure parameters

• Formula: C12 H12 O2
• Calculated formula: C12 H12 O2
• SMILES: O1CC2=C(C=CC3=C(C=C2)COC3)C1
• 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: 4.978 ± 0.002 Å
• b: 23.537 ± 0.01 Å
• c: 8.118 ± 0.004 Å
• α: 90°
• β: 103.978 ± 0.006°
• γ: 90°
• Cell volume: 923 ± 0.7 ų
• Cell temperature: 148 K
• Ambient diffraction temperature: 148 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: 0.0576
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No