Information card for entry 4021651

Structure parameters

• Formula: C14 H27 N O7
• Calculated formula: C14 H25 N O7
• SMILES: N1(O[C@@H]2C[C@H]1[C@H]1O[C@](OC)([C@](O[C@@H]1[C@H](O)C2)(OC)C)C)C.O
• 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: 11.7344 ± 0.0007 Å
• b: 13.0317 ± 0.0008 Å
• c: 10.7158 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1638.65 ± 0.17 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: 0.0756
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1485
• Weighted residual factors for all reflections included in the refinement: 0.1573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No