Information card for entry 7151094

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: 8.1168 ± 0.0011 Å
• b: 18.618 ± 0.005 Å
• c: 10.168 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1536.6 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1086
• Residual factor for significantly intense reflections: 0.0827
• Weighted residual factors for significantly intense reflections: 0.2049
• Weighted residual factors for all reflections included in the refinement: 0.2278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No