Information card for entry 2014373

Structure parameters

• Chemical name: (2R,4R)-2-tert-butyl-4-methyl-3-(4-tolylsulfonyl)-1,3-oxazolidine- 4-carbaldehyde
• Formula: C16 H23 N O4 S
• Calculated formula: C16 H23 N O4 S
• SMILES: S(=O)(=O)(N1[C@H](OC[C@@]1(C=O)C)C(C)(C)C)c1ccc(cc1)C
• Title of publication: The absolute configuration of (2<i>S</i>,4<i>S</i>)- and (2<i>R</i>,4<i>R</i>)-2-<i>tert</i>-butyl-4-methyl-3-(4-tolylsulfonyl)-1,3-oxazolidine-4-carbaldehyde
• Authors of publication: Flock, Susanne; Bruhn, Clemens; Fink, Heinrich; Frauenrath, Herbert
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o101 - o103
• a: 8.5276 ± 0.0006 Å
• b: 11.309 ± 0.0011 Å
• c: 17.0624 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1645.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0298
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes