Information card for entry 4021648

Structure parameters

• Formula: C14 H25 N O6
• Calculated formula: C14 H25 N O6
• SMILES: O1[C@](OC)([C@](O[C@@H]2[C@@H](O)C[C@@H]3CON([C@@H]3[C@@H]12)C)(OC)C)C
• Title of publication: Experimental and Theoretical Studies on Stereo- and Regioselectivity in Intramolecular Nitrone-Alkene Cycloaddition of Hept-6-enoses Derived from Carbohydrates
• Authors of publication: Tony K. M. Shing; Annie W. F. Wong; Taketo Ikeno; Tohru Yamada
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 3253 - 3263
• a: 9.1846 ± 0.0005 Å
• b: 12.2299 ± 0.0007 Å
• c: 13.6313 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1531.16 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No