Information card for entry 7228288

Structure parameters

• Formula: C22 H28 O2
• Calculated formula: C22 H28 O2
• SMILES: O(c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC=C)C)C=C
• Title of publication: A solid acetylene reagent with enhanced reactivity: fluoride-mediated functionalization of alcohols and phenols
• Authors of publication: Werner, Georg; Rodygin, Konstantin S.; Kostin, Anton A.; Gordeev, Evgeniy G.; Kashin, Alexey S.; Ananikov, Valentine P.
• Journal of publication: Green Chem.
• Year of publication: 2017
• a: 7.7777 ± 0.0004 Å
• b: 13.5678 ± 0.0007 Å
• c: 16.7615 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1768.78 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No