Information card for entry 4030081

Structure parameters

• Formula: C12 H16 N2 O5
• Calculated formula: C12 H16 N2 O5
• SMILES: O1[C@@H]([C@H]2OC(O[C@H]2C1)(C)C)N1C(=O)NC(=O)C(=C1)C.O1[C@H]([C@@H]2OC(O[C@@H]2C1)(C)C)N1C(=O)NC(=O)C(=C1)C
• Title of publication: Investigation of Diastereoselective Acyclic α-Alkoxydithioacetal Substitutions Involving Thiacarbenium Intermediates.
• Authors of publication: Prévost, Michel; Dostie, Starr; Waltz, Marie-Ève; Guindon, Yvan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 21
• Pages of publication: 10504
• a: 5.5811 ± 0.0002 Å
• b: 21.9839 ± 0.0006 Å
• c: 10.434 ± 0.0003 Å
• α: 90°
• β: 101.401 ± 0.0014°
• γ: 90°
• Cell volume: 1254.93 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0621
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No