Information card for entry 4036824

Structure parameters

• Formula: C18 H18 O3
• Calculated formula: C18 H18 O3
• SMILES: O(c1cc2c(cc1OC)C=C[C@@H](c1ccccc1)[C@H]2O)C.O(c1cc2c(cc1OC)C=C[C@H](c1ccccc1)[C@@H]2O)C
• Title of publication: Palladium-Catalyzed syn-Stereocontrolled Ring-Opening of Oxabicyclic Alkenes with Sodium Arylsulfinates.
• Authors of publication: Li, Yue; Yang, Wen; Cheng, Guo; Yang, Dingqiao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 11
• Pages of publication: 4744 - 4750
• a: 7.641 ± 0.009 Å
• b: 9.967 ± 0.012 Å
• c: 10.058 ± 0.013 Å
• α: 87.78 ± 0.02°
• β: 80.78 ± 0.02°
• γ: 67.547 ± 0.018°
• Cell volume: 698.6 ± 1.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0566
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No