Information card for entry 1557667

Structure parameters

• Formula: C21 H24 O2
• Calculated formula: C21 H24 O2
• SMILES: O=C1[C@@H]2CCC[C@H]1[C@]1(O[C@]32[C@@H](CCCC3=C1)C)c1ccccc1.O=C1[C@H]2CCC[C@@H]1[C@@]1(O[C@@]32[C@H](CCCC3=C1)C)c1ccccc1
• Title of publication: Synthesis of functionalized tetrahydropyrans via cascade cycloaddition involving silyloxyallyl cation intermediates.
• Authors of publication: Badmus, Fatimat O.; Malone, Joshua A.; Fronczek, Frank R.; Kartika, Rendy
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 37
• Pages of publication: 5034 - 5037
• a: 13.0157 ± 0.0008 Å
• b: 9.4167 ± 0.0005 Å
• c: 13.1769 ± 0.0007 Å
• α: 90°
• β: 94.249 ± 0.004°
• γ: 90°
• Cell volume: 1610.59 ± 0.16 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1375
• Weighted residual factors for all reflections included in the refinement: 0.1516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No