Information card for entry 1502069

Structure parameters

• Formula: C16 H27 N O4 S
• Calculated formula: C16 H27 N O4 S
• SMILES: S(=O)(=O)(N1[C@H]2CCCC2=C[C@H]1C(=O)OC(C)(C)C)C(C)(C)C
• Title of publication: Stereospecific ring expansion of chiral vinyl aziridines.
• Authors of publication: Brichacek, Matthew; Villalobos, Mauricio Navarro; Plichta, Alexandra; Njardarson, Jon T.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 1110 - 1113
• a: 7.2192 ± 0.0005 Å
• b: 11.2843 ± 0.0008 Å
• c: 17.5962 ± 0.0016 Å
• α: 104.861 ± 0.004°
• β: 91.043 ± 0.004°
• γ: 106.942 ± 0.003°
• Cell volume: 1318.66 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No