Information card for entry 1529260

Structure parameters

• Formula: C17 H18 O3
• Calculated formula: C17 H18 O3
• SMILES: O(C1=C(CC[C@@]1([C@@H]1OC(=O)C=C1)C)c1ccccc1)C.O(C1=C(CC[C@]1([C@H]1OC(=O)C=C1)C)c1ccccc1)C
• Title of publication: Cooperative benzylic‒oxyallylic stabilized cations: regioselective construction of α-quaternary centers in ketone-derived compounds
• Authors of publication: Dange, Nitin S.; Stepherson, Jacob R.; Ayala, Caitlan E.; Fronczek, Frank R.; Kartika, Rendy
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 11
• Pages of publication: 6312
• a: 6.2616 ± 0.001 Å
• b: 9.355 ± 0.0015 Å
• c: 11.752 ± 0.002 Å
• α: 87.526 ± 0.01°
• β: 88.241 ± 0.01°
• γ: 86.453 ± 0.009°
• Cell volume: 686.17 ± 0.19 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 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: 0.0731
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No