Information card for entry 1502179

Structure parameters

• Formula: C13 H21 N O S
• Calculated formula: C13 H21 N O S
• SMILES: S([C@@H]1C[C@@H]2C[C@@H]([C@H]1C2)C(=O)N1CCCC1)C.S([C@H]1C[C@H]2C[C@H]([C@@H]1C2)C(=O)N1CCCC1)C
• Title of publication: Neighboring pyrrolidine amide participation in thioether oxidation. Methionine as a "hopping" site.
• Authors of publication: Glass, Richard S.; Schöneich, Christian; Wilson, George S.; Nauser, Thomas; Yamamoto, Takuhei; Lorance, Edward; Nichol, Gary S.; Ammam, Malika
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 11
• Pages of publication: 2837 - 2839
• a: 5.8625 ± 0.0003 Å
• b: 14.4664 ± 0.0007 Å
• c: 14.8726 ± 0.0007 Å
• α: 90°
• β: 98.613 ± 0.003°
• γ: 90°
• Cell volume: 1247.11 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No