Information card for entry 7103764

Structure parameters

• Formula: C23 H25 N3 O5 S
• Calculated formula: C23 H25 N3 O5 S
• SMILES: S([C@H]1C2(N(C[C@@H]1C)C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)CCCCC2)c1ccccc1.S([C@@H]1C2(N(C[C@H]1C)C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)CCCCC2)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: 12.2145 ± 0.0005 Å
• b: 7.8483 ± 0.0002 Å
• c: 23.4165 ± 0.0011 Å
• α: 90°
• β: 102.054 ± 0.002°
• γ: 90°
• Cell volume: 2195.28 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No