Information card for entry 4117751

Structure parameters

• Formula: C15 H18 O4 S
• Calculated formula: C15 H18 O4 S
• SMILES: [C@]12([C@@H](C=C[C@@H]1CCCO2)S(=O)(=O)c1ccccc1)OC.[C@@]12([C@H](C=C[C@H]1CCCO2)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: 8.499 ± 0.004 Å
• b: 8.644 ± 0.004 Å
• c: 11.641 ± 0.005 Å
• α: 106.65 ± 0.04°
• β: 91.72 ± 0.04°
• γ: 118.25 ± 0.04°
• Cell volume: 707.7 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0647
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No