Information card for entry 4117753

Structure parameters

• Formula: C12 H16 O4
• Calculated formula: C12 H16 O4
• SMILES: C1(=O)C(=CCO1)[C@@H]1[C@@H]2[C@]1(OCCCC2)OC.C1(=O)C(=CCO1)[C@H]1[C@H]2[C@@]1(OCCCC2)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: 5.558 ± 0.002 Å
• b: 19.39 ± 0.011 Å
• c: 10.753 ± 0.005 Å
• α: 90°
• β: 101.62 ± 0.04°
• γ: 90°
• Cell volume: 1135.1 ± 0.9 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.2553
• Residual factor for significantly intense reflections: 0.0828
• Weighted residual factors for significantly intense reflections: 0.1483
• Weighted residual factors for all reflections included in the refinement: 0.1881
• Goodness-of-fit parameter for all reflections included in the refinement: 0.892
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No