Information card for entry 1502068

Structure parameters

• Formula: C17 H29 N O4 S
• Calculated formula: C17 H29 N O4 S
• SMILES: S(=O)(=O)(N1[C@@H]2CCCCC2=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: 5.6398 ± 0.0005 Å
• b: 15.691 ± 0.0017 Å
• c: 20.963 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1855.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0592
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No