Information card for entry 4117750

Structure parameters

• Formula: C9 H13 N O4
• Calculated formula: C9 H13 N O4
• SMILES: [C@@H]1(C=C[C@@H]2CCCO[C@]12OC)N(=O)=O.[C@H]1(C=C[C@H]2CCCO[C@@]12OC)N(=O)=O
• 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: 6.6278 ± 0.0017 Å
• b: 8.754 ± 0.002 Å
• c: 16.144 ± 0.006 Å
• α: 90°
• β: 91.31 ± 0.03°
• γ: 90°
• Cell volume: 936.4 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1176
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No