Information card for entry 4025974

Structure parameters

• Formula: C17 H18 O4
• Calculated formula: C17 H18 O4
• SMILES: O=C1O[C@@H]2C[C@]1(C[C@H](C2)/C=C/c1ccccc1)C(=O)OC.O=C1O[C@H]2C[C@@]1(C[C@@H](C2)/C=C/c1ccccc1)C(=O)OC
• Title of publication: Gold Catalyzed Carbocyclization of Dienyl Acetates to Construct Mutifunctionalized 3-Vinyl Cyclohexanol Derivatives
• Authors of publication: Li-Li Zhu; Ya-Hui Wang; Yu-Xin Zhang; Xiao-Xiao Li; Heng Liu; Zili Chen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 441 - 449
• a: 14.9767 ± 0.0017 Å
• b: 5.8222 ± 0.0008 Å
• c: 17.535 ± 0.002 Å
• α: 90°
• β: 101.735 ± 0.004°
• γ: 90°
• Cell volume: 1497 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 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: 0.0631
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1425
• Weighted residual factors for all reflections included in the refinement: 0.1963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No