Information card for entry 4132320

Structure parameters

• Formula: C12 H12 O
• Calculated formula: C12 H12 O
• SMILES: O[C@H]1c2ccccc2C[C@@H]1CC#C.O[C@@H]1c2c(C[C@H]1CC#C)cccc2
• Title of publication: Re(I)-Catalyzed Hydropropargylation of Silyl Enol Ethers Utilizing Dynamic Interconversion of Vinylidene-Alkenylmetal Intermediates via 1,5-Hydride Transfer.
• Authors of publication: Iwasawa, Nobuharu; Watanabe, Shoya; Ario, Akane; Sogo, Hideyuki
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 25
• Pages of publication: 7769 - 7772
• a: 10.6225 ± 0.0006 Å
• b: 5.2027 ± 0.0003 Å
• c: 17.6456 ± 0.001 Å
• α: 90°
• β: 104.888 ± 0.006°
• γ: 90°
• Cell volume: 942.46 ± 0.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0786
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1526
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No