Information card for entry 2005252

Structure parameters

• Chemical name: (1'R,2R,2'S,4"S)-3-(4"-Benzyl-oxazolidin-2"-one-3"-yl) -3-oxo-2-(2'-vinyl-cyclohexyl)-propionic acid methyl ester
• Formula: C22 H27 N O5
• Calculated formula: C22 H27 N O5
• SMILES: O1C(=O)N([C@H](C1)Cc1ccccc1)C(=O)[C@H](C(=O)OC)[C@H]1[C@@H](CCCC1)C=C
• Title of publication: (2<i>R</i>)-3-[(4<i>S</i>)-4-Benzyl-2-oxo-3-oxazolidinyl]-3-oxo-2-[(1<i>R</i>,2<i>S</i>)-2-vinylcyclohexyl]propionic Acid Methyl Ester and (2<i>R</i>)-3-[(4<i>S</i>)-4-Benzyl-2-oxo-3-oxazolidinyl]-3-oxo-2-[(1<i>R</i>,2<i>S</i>)-2-vinylcyclopentyl]propionic Acid Methyl Ester
• Authors of publication: Schäfer, M.; Herbst-Irmer, R.; Pohl, E.; Schünke, C.; Tietze, L. F.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 8
• Pages of publication: 2029 - 2032
• a: 9.387 ± 0.0004 Å
• b: 10.0616 ± 0.0004 Å
• c: 21.722 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2051.6 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0491
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for all reflections: 0.1122
• Weighted residual factors for significantly intense reflections: 0.1072
• Goodness-of-fit parameter for all reflections: 1.044
• Goodness-of-fit parameter for significantly intense reflections: 1.064
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No