Information card for entry 4117754

Structure parameters

• Formula: C12 H16 O4
• Calculated formula: C12 H16 O4
• SMILES: C1CCC[C@@H]2C=C3C(=O)OC[C@@H]3[C@]2(O1)OC.C1CCC[C@H]2C=C3C(=O)OC[C@H]3[C@@]2(O1)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: 6.885 ± 0.004 Å
• b: 9.275 ± 0.005 Å
• c: 9.509 ± 0.004 Å
• α: 87.23 ± 0.04°
• β: 69.53 ± 0.04°
• γ: 74.48 ± 0.04°
• Cell volume: 547.5 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0931
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1529
• Weighted residual factors for all reflections included in the refinement: 0.1675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No