Information card for entry 1503907

Structure parameters

• Formula: C12 H16 O2
• Calculated formula: C12 H16 O2
• SMILES: C=C[C@](CC)([C@@H](c1ccccc1)O)O.C=C[C@@](CC)([C@H](c1ccccc1)O)O
• Title of publication: Zn/InCl(3)-mediated pinacol cross-coupling reactions of aldehydes with alpha,beta-unsaturated ketones in aqueous media.
• Authors of publication: Yang, Yong-Sheng; Shen, Zhi-Liang; Loh, Teck-Peng
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 10
• Pages of publication: 2213 - 2215
• a: 9.9349 ± 0.0004 Å
• b: 10.4509 ± 0.0005 Å
• c: 11.9511 ± 0.0005 Å
• α: 69.982 ± 0.002°
• β: 81.438 ± 0.002°
• γ: 88.119 ± 0.002°
• Cell volume: 1152.69 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0797
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1505
• Weighted residual factors for all reflections included in the refinement: 0.1727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No