Information card for entry 4114940

Structure parameters

• Formula: C17 H16 O3
• Calculated formula: C17 H16 O3
• SMILES: O(c1c2C(C=COc2cc(OC)c1)c1ccccc1)C
• Title of publication: Ruthenium-Catalyzed Cycloaddition of Propargylic Alcohols with Phenol Derivatives via Allenylidene Intermediates: Catalytic Use of the Allenylidene Ligand as the C3 Unit
• Authors of publication: Yoshiaki Nishibayashi; Youichi Inada; Masanobu Hidai; Sakae Uemura
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 7900 - 7901
• a: 11.2616 ± 0.0004 Å
• b: 5.7722 ± 0.0001 Å
• c: 20.9491 ± 0.0003 Å
• α: 90°
• β: 94.707 ± 0.003°
• γ: 90°
• Cell volume: 1357.19 ± 0.06 ų
• Cell temperature: 296.1 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 significantly intense reflections: 0.037
• Weighted residual factors for all reflections included in the refinement: 0.036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.577
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No