Information card for entry 4122945

Structure parameters

• Formula: C12 H14 O2
• Calculated formula: C12 H14 O2
• SMILES: O[C@H]1C=C(CC1)[C@H](O)c1ccccc1.O[C@@H]1C=C(CC1)[C@@H](O)c1ccccc1
• 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: 11.5695 ± 0.0009 Å
• b: 6.0722 ± 0.0004 Å
• c: 15.1263 ± 0.0009 Å
• α: 90°
• β: 110.659 ± 0.0017°
• γ: 90°
• Cell volume: 994.33 ± 0.12 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No