Information card for entry 7213373

Structure parameters

• Formula: C16 H28 N2 O6
• Calculated formula: C16 H28 N2 O6
• SMILES: O1N([C@@H](CN[C@@H]1[C@@]12OC(O[C@H]2[C@@H]2OC(OC[C@@H]2O1)(C)C)(C)C)C)C
• Title of publication: A new version of the reverse-Cope elimination initiated by the nucleophilic addition of allylamines to nitrones: a synthesis of vicinal diamines
• Authors of publication: Gravestock, Michael B.; Knight, David W.; Malik, K. M. Abdul; Thornton, Steven R.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2000
• Journal issue: 19
• Pages of publication: 3292
• a: 9.311 ± 0.002 Å
• b: 11.104 ± 0.002 Å
• c: 17.245 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1782.9 ± 0.6 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: 0.1139
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for all reflections: 0.1329
• Weighted residual factors for significantly intense reflections: 0.1136
• Goodness-of-fit parameter for all reflections: 0.938
• Goodness-of-fit parameter for significantly intense reflections: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No