Information card for entry 2201263

Structure parameters

• Chemical name: (4S,5S)-4-Methyl-5-(4-tolylthiocarbonyl)oxazolidin-2-one
• Formula: C12 H13 N O3 S
• Calculated formula: C12 H13 N O3 S
• SMILES: O1C(=O)N[C@H]([C@H]1C(=O)Sc1ccc(cc1)C)C
• Title of publication: (4<i>S</i>,5<i>S</i>)-4-Methyl-5-(4-tolylthiocarbonyl)oxazolidin-2-one
• Authors of publication: Clegg, William; .; Elsegood, Mark R. J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 7
• Pages of publication: o758 - o759
• a: 5.5614 ± 0.0007 Å
• b: 7.81 ± 0.001 Å
• c: 27.52 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1195.3 ± 0.3 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0267
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes