Information card for entry 7213247

Structure parameters

• Formula: C19 H26 O2 S
• Calculated formula: C19 H26 O2 S
• SMILES: S1CCO[C@]21[C@@]([C@H](CCC2)[C@@H](O)c1ccccc1)(C)CC=C.S1CCO[C@@]21[C@]([C@@H](CCC2)[C@H](O)c1ccccc1)(C)CC=C
• Title of publication: The suitability of anion-accelerated oxy-Cope rearrangement as a probe to study π-facial selectivity. An experimental study with (6-methyl-1-oxa-4-thiaspiro[4.5]dec-6-en-7-yl)(allyl)methanols †
• Authors of publication: Yadav, Veejendra K.; Jeyaraj, Duraiswamy A.; Parvez, Masood
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2000
• Journal issue: 9
• Pages of publication: 1423
• a: 12.2879 ± 0.0019 Å
• b: 13.883 ± 0.003 Å
• c: 11.625 ± 0.002 Å
• α: 111.965 ± 0.014°
• β: 106.941 ± 0.015°
• γ: 90.328 ± 0.017°
• Cell volume: 1744.6 ± 0.6 ų
• Cell temperature: 170.2 K
• Ambient diffraction temperature: 170.2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for all reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.0489
• Goodness-of-fit parameter for all reflections: 1.896
• Goodness-of-fit parameter for significantly intense reflections: 1.896
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No