Information card for entry 2228361

Structure parameters

• Chemical name: (2<i>S</i>)-2-[(2<i>S</i>*,5<i>R</i>*,6<i>R</i>*)-5,6-Dimethoxy-5,6- dimethyl-1,4-dioxan-2-yl]-1-[(<i>S</i>)-1,1-dimethylethylsulfonyl]aziridine
• Formula: C14 H27 N O6 S
• Calculated formula: C14 H27 N O6 S
• SMILES: N1([C@@H](C1)[C@@H]1O[C@]([C@@](OC1)(OC)C)(OC)C)S(=O)(=O)C(C)(C)C
• Title of publication: (2<i>S</i>)-2-[(2<i>S</i>*,5<i>R</i>*,6<i>R</i>*)-5,6-Dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-1-[(<i>S</i>)-1,1-dimethylethylsulfonyl]aziridine
• Authors of publication: Moragas Solà, Toni; Lewis, William; Bettigeri, Sampada V.; Stockman, Robert A.; Forbes, David C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3335
• a: 8.31483 ± 0.00009 Å
• b: 10.31672 ± 0.0001 Å
• c: 10.33015 ± 0.00011 Å
• α: 90°
• β: 91.0961 ± 0.001°
• γ: 90°
• Cell volume: 885.976 ± 0.016 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes