Information card for entry 7103167

Structure parameters

• Formula: C12 H14 O2
• Calculated formula: C12 H14 O2
• SMILES: O(c1ccc(C2=CC(C2)CO)cc1)C
• Title of publication: Palladium(II)-catalyzed ring enlargement of 2-(arylmethylene)cyclopropylcarbinols: strong effect of substituent electronic nature on the reaction pathway.
• Authors of publication: Tian, Guo-Qiang; Yuan, Zhi-Liang; Zhu, Zhi-Bin; Shi, Min
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 23
• Pages of publication: 2668 - 2670
• a: 46.33 ± 0.02 Å
• b: 5.461 ± 0.003 Å
• c: 8.22 ± 0.004 Å
• α: 90°
• β: 92.926 ± 0.011°
• γ: 90°
• Cell volume: 2077.2 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.1205
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1771
• Weighted residual factors for all reflections included in the refinement: 0.2016
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No