Information card for entry 4135304

Structure parameters

• Chemical name: rac-(S,S,R)-1-methyl-1-ethynyl-1- (5-methyl-tetrahydrofuran-2-yl)-methanol
• Formula: C9 H14 O2
• Calculated formula: C9 H14 O2
• Title of publication: Hydrogenative Metathesis of Enynes via Piano-Stool Ruthenium Carbene Complexes Formed by Alkyne <i>gem</i>-Hydrogenation.
• Authors of publication: Peil, Sebastian; Bistoni, Giovanni; Goddard, Richard; Fürstner, Alois
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 43
• Pages of publication: 18541 - 18553
• a: 8.9181 ± 0.0004 Å
• b: 21.7716 ± 0.0009 Å
• c: 9.155 ± 0.0004 Å
• α: 90°
• β: 94.822 ± 0.002°
• γ: 90°
• Cell volume: 1771.26 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0657
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No