Information card for entry 4030212

Structure parameters

• Formula: C17 H20 O2
• Calculated formula: C17 H20 O2
• SMILES: [C@@H]1(C(=O)CCC[C@]21CCC/C2=C\c1ccccc1)O.[C@H]1(C(=O)CCC[C@@]21CCC/C2=C\c1ccccc1)O
• Title of publication: Diastereoselective synthesis of 2-arylmethylene-6-hydroxyspiro[4.5]deca-7-ones via FeCl3·6H2O-catalyzed spiroannulation/hydride transfer of 6-(5-arylpent-4-yn-1-yl)-7-oxabicyclo[4.1.0]heptan-2-ols.
• Authors of publication: Lin, Hsin-Hui; Lee, Kuan-Yi; Chen, Yin-An; Liu, Chi-Fan; Yeh, Ming-Chang P
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 23
• Pages of publication: 11802 - 11811
• a: 9.5719 ± 0.0007 Å
• b: 8.5121 ± 0.0007 Å
• c: 17.2444 ± 0.0013 Å
• α: 90°
• β: 97.11 ± 0.006°
• γ: 90°
• Cell volume: 1394.22 ± 0.19 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0788
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No