Information card for entry 4132321

Structure parameters

• Formula: C13 H14 O
• Calculated formula: C13 H14 O
• SMILES: c12ccccc1C[C@]([C@H]2O)(C)CC#C.c12ccccc1C[C@@]([C@@H]2O)(C)CC#C
• 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: 23.4971 ± 0.0007 Å
• b: 23.4971 ± 0.0007 Å
• c: 10.1419 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4849.3 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No