Information card for entry 2008781

Structure parameters

• Chemical name: (2S*,4S*,5R*,5'S*)-4-methyl-2-(3'-methyl-2'- isoxazolin-5'-yl)-5-phenyl-3-(toluene-4"- sulfonyl)oxazolidin
• Formula: C21 H24 N2 O4 S
• Calculated formula: C21 H24 N2 O4 S
• SMILES: S(=O)(=O)(N1[C@@H](O[C@@H]([C@@H]1C)c1ccccc1)[C@H]1ON=C(C)C1)c1ccc(cc1)C.S(=O)(=O)(N1[C@H](O[C@H]([C@H]1C)c1ccccc1)[C@@H]1ON=C(C)C1)c1ccc(cc1)C
• Title of publication: (2<i>S</i>*,4<i>S</i>*,5<i>R</i>*)-4-Methyl-2-[(5<i>S</i>*)-3-methyl-4,5-dihydroisoxazol-5-yl]-5-phenyl-3-(toluene-4-sulfonyl)oxazolidine
• Authors of publication: Rochon, Fernande D.; Breau, Livain
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 8
• Pages of publication: 1373 - 1375
• a: 9.919 ± 0.007 Å
• b: 19.331 ± 0.007 Å
• c: 11.08 ± 0.008 Å
• α: 90°
• β: 96.53 ± 0.06°
• γ: 90°
• Cell volume: 2111 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.191
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for all reflections: 0.098
• Weighted residual factors for significantly intense reflections: 0.074
• Goodness-of-fit parameter for all reflections: 1.037
• Goodness-of-fit parameter for significantly intense reflections: 1.265
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No