Information card for entry 4117749

Structure parameters

• Formula: C12 H18 O4
• Calculated formula: C12 H18 O4
• SMILES: [C@]12([C@@](C=C[C@@H]1CCCO2)(C(=O)OC)C)OC.[C@@]12([C@](C=C[C@H]1CCCO2)(C(=O)OC)C)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: 7.155 ± 0.003 Å
• b: 20.687 ± 0.005 Å
• c: 8.002 ± 0.002 Å
• α: 90°
• β: 96.52 ± 0.03°
• γ: 90°
• Cell volume: 1176.8 ± 0.6 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1362
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1378
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No