Information card for entry 4135302

Structure parameters

• Chemical name: 2-spirocyclohexane-3(H)-4(phenylcarboxy)-5(methoxy)-furan
• Formula: C17 H22 O3
• Calculated formula: C17 H22 O3
• SMILES: [C@@H]1([C@H](CC2(CCCCC2)O1)C(=O)c1ccccc1)OC.[C@H]1([C@@H](CC2(CCCCC2)O1)C(=O)c1ccccc1)OC
• 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: 12.5303 ± 0.0015 Å
• b: 5.8923 ± 0.0005 Å
• c: 20.003 ± 0.003 Å
• α: 90°
• β: 91.647 ± 0.01°
• γ: 90°
• Cell volume: 1476.3 ± 0.3 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: 0.0583
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No