Information card for entry 2006539

Structure parameters

• Chemical name: (4R,5S,2'S,3'S)-3-(3'-hydroxy-2'-methyl-7'-octinoyl)-5-phenyl- 4-methyl-2-oxazolidinone
• Formula: C19 H23 N O4
• Calculated formula: C19 H23 N O4
• SMILES: O1C(=O)N([C@@H]([C@@H]1c1ccccc1)C)C(=O)[C@@H]([C@@H](O)CCCC#C)C
• Title of publication: Absolute Configuration of an Intermediate in the Asymmetric Synthesis of Natural β-Hydroxy and β-Amino Acids
• Authors of publication: Carballo, Rosa; Fernández-Suárez, Miryam; Muñoz, Luis; Riguera, Ricardo; Maichle-Mössmer, Cäcilia
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 9
• Pages of publication: 1312 - 1314
• a: 6.93 ± 0.0002 Å
• b: 15.5478 ± 0.0015 Å
• c: 16.5453 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1782.7 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0361
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for all reflections: 0.0948
• Weighted residual factors for significantly intense reflections: 0.093
• Goodness-of-fit parameter for all reflections: 1.043
• Goodness-of-fit parameter for significantly intense reflections: 1.041
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No