Information card for entry 4117747

Structure parameters

• Formula: C10 H13 N O2
• Calculated formula: C10 H13 N O2
• SMILES: C1CC[C@@H]2C=C[C@@H]([C@@]2(O1)OC)C#N.C1CC[C@H]2C=C[C@H]([C@]2(O1)OC)C#N
• 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: 10.308 ± 0.008 Å
• b: 6.921 ± 0.004 Å
• c: 13.374 ± 0.01 Å
• α: 90°
• β: 105.34 ± 0.04°
• γ: 90°
• Cell volume: 920.1 ± 1.1 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0726
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No