Information card for entry 7151095

Structure parameters

• Formula: C17 H19 N O S
• Calculated formula: C17 H19 N O S
• SMILES: S([C@H](C(=O)N[C@@H](C)c1ccccc1)C)c1ccccc1.S([C@@H](C(=O)N[C@H](C)c1ccccc1)C)c1ccccc1
• Title of publication: Investigation of the synthetic and mechanistic aspects of the highly stereoselective transformation of alpha-thioamides to alpha-thio-beta-chloroacrylamides.
• Authors of publication: Murphy, Maureen; Lynch, Denis; Schaeffer, Marcel; Kissane, Marie; Chopra, Jay; O'brien, Elisabeth; Ford, Alan; Ferguson, George; Maguire, Anita R.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2007
• Journal volume: 5
• Journal issue: 8
• Pages of publication: 1228 - 1241
• a: 12.949 ± 0.003 Å
• b: 13.3462 ± 0.0013 Å
• c: 18.932 ± 0.004 Å
• α: 90°
• β: 103.939 ± 0.023°
• γ: 90°
• Cell volume: 3175.5 ± 1.1 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1202
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No