Information card for entry 7103766

Structure parameters

• Formula: C16 H21 N O2 S
• Calculated formula: C16 H21 N O2 S
• SMILES: S([C@@H]1[C@@H](NC(=O)OC21CCCCC2)C)c1ccccc1.S([C@H]1[C@H](NC(=O)OC21CCCCC2)C)c1ccccc1
• Title of publication: A novel silica catalysed steroselective cyclic carbamate and carbonate rearrangement
• 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: 10.8413 ± 0.0003 Å
• b: 14.7036 ± 0.0009 Å
• c: 19.2137 ± 0.0011 Å
• α: 90°
• β: 90.201 ± 0.003°
• γ: 90°
• Cell volume: 3062.8 ± 0.3 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: 0.1185
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for all reflections: 0.1927
• Weighted residual factors for significantly intense reflections: 0.095
• Goodness-of-fit parameter for all reflections: 1.005
• Goodness-of-fit parameter for significantly intense reflections: 1.105
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No