Information card for entry 4118696

Structure parameters

• Formula: C22 H22 O
• Calculated formula: C22 H22 O
• SMILES: O=C([C@@H]1C(=C([C@H]1c1ccccc1)CC)C(=C)C)c1ccccc1.O=C([C@H]1C(=C([C@@H]1c1ccccc1)CC)C(=C)C)c1ccccc1
• Title of publication: Nickel-Catalyzed Intermolecular [2 + 2] Cycloaddition of Conjugated Enynes with Alkenes
• Authors of publication: Akira Nishimura; Masato Ohashi; Sensuke Ogoshi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 15692 - 15695
• a: 17.231 ± 0.003 Å
• b: 11.579 ± 0.003 Å
• c: 8.6962 ± 0.0016 Å
• α: 90°
• β: 94.863 ± 0.008°
• γ: 90°
• Cell volume: 1728.8 ± 0.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for all reflections included in the refinement: 0.1838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No