Information card for entry 7103763

Structure parameters

• Formula: C17 H23 N O2 S
• Calculated formula: C17 H23 N O2 S
• SMILES: S(C1([C@@H]2OC(=O)NC[C@H]2C)CCCCC1)c1ccccc1.S(C1([C@H]2OC(=O)NC[C@@H]2C)CCCCC1)c1ccccc1
• Title of publication: Stereoselective substituted pyrrolidine and cyclic ether synthesis by PhS migration
• Authors of publication: Stuart Warren; Lorenzo Caggiano; John Davies; David J. Fox; David C. Moody
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2003
• a: 8.5716 ± 0.0004 Å
• b: 6.5783 ± 0.0002 Å
• c: 28.464 ± 0.002 Å
• α: 90°
• β: 92.19 ± 0.002°
• γ: 90°
• Cell volume: 1603.84 ± 0.15 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• 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: 0.0615
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No