Information card for entry 2201267

Structure parameters

• Chemical name: (4S,5S)-2-Benzyloxy-4-methyl-5-(4-tolylthiocarbonyl)oxazoline
• Formula: C19 H19 N O3 S
• Calculated formula: C19 H19 N O3 S
• SMILES: O1C(=N[C@H]([C@H]1C(=O)Sc1ccc(cc1)C)C)OCc1ccccc1
• Title of publication: (4<i>S</i>,5<i>S</i>)-2-Benzyloxy-4-methyl-5-(4-tolylthiocarbonyl)oxazoline
• Authors of publication: Clegg, William; Horsburgh, Lynne
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 7
• Pages of publication: o767 - o768
• a: 11.901 ± 0.0009 Å
• b: 5.7705 ± 0.0004 Å
• c: 13.7964 ± 0.001 Å
• α: 90°
• β: 109.043 ± 0.002°
• γ: 90°
• Cell volume: 895.61 ± 0.11 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0321
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes