Information card for entry 4030213

Structure parameters

• Formula: C26 H26 O3
• Calculated formula: C26 H26 O3
• SMILES: [C@@H]1(C(=O)CCC[C@]21CCCC\2=C/c1ccc(cc1)C#Cc1ccc(cc1)OC)O.[C@H]1(C(=O)CCC[C@@]21CCCC\2=C/c1ccc(cc1)C#Cc1ccc(cc1)OC)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: 10.091 ± 0.0006 Å
• b: 14.27 ± 0.0008 Å
• c: 16.4485 ± 0.0009 Å
• α: 64.623 ± 0.003°
• β: 72.52 ± 0.004°
• γ: 80.615 ± 0.003°
• Cell volume: 2039.6 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0857
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No