Information card for entry 2210086

Structure parameters

• Chemical name: (+)-(4<i>R</i>,5<i>S</i>)-3-[2(<i>S</i>)-(4-Isobutylphenyl)propionyl]- 4-methyl-5-phenyloxazolidin-2-one
• Formula: C23 H27 N O3
• Calculated formula: C23 H27 N O3
• SMILES: [C@H]1([C@H](c2ccccc2)OC(=O)N1C(=O)[C@H](c1ccc(cc1)CC(C)C)C)C
• Title of publication: (+)-(4<i>R</i>,5<i>S</i>)-3-[2(<i>S</i>)-(4-Isobutylphenyl)propionyl]- 4-methyl-5-phenyloxazolidin-2-one
• Authors of publication: Coumbarides, Gregory S.; Dingjan, Marco; Eames, Jason; Motevalli, Majid; Malatesti, Nela
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o4035 - o4036
• a: 7.194 ± 0.004 Å
• b: 14.208 ± 0.008 Å
• c: 20.049 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2049 ± 2 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 4
• 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: 0.1069
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes