Information card for entry 4122944

Structure parameters

• Formula: C14 H18 O3
• Calculated formula: C14 H18 O3
• SMILES: O(CCO)[C@]1([C@H](O)c2ccccc2)C=CCC1
• Title of publication: Copper(I)-Catalyzed Enantioselective Synthesis of α-Chiral Linear or Carbocyclic (E)-(γ-Alkoxyallyl)boronates.
• Authors of publication: Yamamoto, Eiji; Takenouchi, Yuta; Ozaki, Taichi; Miya, Takanori; Ito, Hajime
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Pages of publication: 141114100046006
• a: 7.8581 ± 0.0012 Å
• b: 7.9046 ± 0.0012 Å
• c: 11.4343 ± 0.0019 Å
• α: 74.344 ± 0.004°
• β: 87.755 ± 0.004°
• γ: 65.93 ± 0.003°
• Cell volume: 622.39 ± 0.17 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No