Information card for entry 2235509

Structure parameters

• Chemical name: (4<i>R</i>,5<i>S</i>)-4-Hydroxymethyl-5-[(methylsulfanyl)methyl]- 1,3-oxazolidin-2-one
• Formula: C6 H11 N O3 S
• Calculated formula: C6 H11 N O3 S
• SMILES: S(C[C@H]1OC(=O)N[C@@H]1CO)C
• Title of publication: (4<i>R</i>,5<i>S</i>)-4-Hydroxymethyl-5-[(methylsulfanyl)methyl]-1,3-oxazolidin-2-one
• Authors of publication: Gainsford, Graeme J.; Clinch, Keith
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2082
• a: 9.7821 ± 0.0004 Å
• b: 7.962 ± 0.0003 Å
• c: 11.5472 ± 0.0004 Å
• α: 90°
• β: 109.837 ± 0.002°
• γ: 90°
• Cell volume: 845.99 ± 0.06 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0232
• Residual factor for significantly intense reflections: 0.0223
• Weighted residual factors for significantly intense reflections: 0.0591
• Weighted residual factors for all reflections included in the refinement: 0.0597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes