Information card for entry 4117752

Structure parameters

• Formula: C16 H20 O4 S
• Calculated formula: C16 H20 O4 S
• SMILES: [C@@]12([C@H](C=C[C@H]1CCCCO2)S(=O)(=O)c1ccccc1)OC.[C@]12([C@@H](C=C[C@@H]1CCCCO2)S(=O)(=O)c1ccccc1)OC
• Title of publication: Formal Intramolecular (4 + 1)-Cycloaddition of Dialkoxycarbenes: Control of the Stereoselectivity and a Mechanistic Portrait
• Authors of publication: Francis Beaumier; Marianne Dupuis; Claude Spino; Claude Y. Legault
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 5938 - 5953
• a: 8.049 ± 0.004 Å
• b: 13.968 ± 0.007 Å
• c: 13.793 ± 0.006 Å
• α: 90°
• β: 96.24 ± 0.04°
• γ: 90°
• Cell volume: 1541.5 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0611
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1526
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54176 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No