Information card for entry 4135300

Structure parameters

• Chemical name: rac-(S,S,S)-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: 8.0553 ± 0.0005 Å
• b: 10.2611 ± 0.0006 Å
• c: 10.6161 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 877.49 ± 0.09 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: 0.0521
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No