Information card for entry 7228289

Structure parameters

• Formula: C29 H48 O
• Calculated formula: C29 H48 O
• SMILES: O([C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C)C1)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: 12.6051 ± 0.0008 Å
• b: 8.5936 ± 0.0003 Å
• c: 13.0034 ± 0.0008 Å
• α: 90°
• β: 117.576 ± 0.008°
• γ: 90°
• Cell volume: 1248.55 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No