Information card for entry 4032840

Structure parameters

• Formula: C18 H16 O2
• Calculated formula: C18 H16 O2
• SMILES: O1C(=O)[C@H](C/C(=C/c2ccccc2)C1)c1ccccc1
• Title of publication: Yttrium-Catalyzed Tandem Intermolecular Hydroalkoxylation/Claisen Rearrangement.
• Authors of publication: Zhou, Bo; Li, Long; Liu, Xin; Tan, Tong-De; Liu, Jinxian; Ye, Long-Wu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 19
• Pages of publication: 10149 - 10157
• a: 7.0234 ± 0.0003 Å
• b: 26.33 ± 0.0009 Å
• c: 7.4708 ± 0.0003 Å
• α: 90°
• β: 90.907 ± 0.004°
• γ: 90°
• Cell volume: 1381.37 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No