Information card for entry 1100914

Structure parameters

• Chemical name: trans-3-Benzoyl-2-(tert-butyl)-4-(iso-butyl)-1,3-oxazolidin-5-one
• Formula: C18 H25 N O3
• Calculated formula: C18 H25 N O3
• SMILES: O1C(=O)[C@@H](N([C@H]1C(C)(C)C)C(=O)c1ccccc1)CC(C)C
• Title of publication: trans-3-Benzoyl-2-(tert-butyl)-4-(iso-butyl)-1,3-oxazolidin-5-one
• Authors of publication: Willis, Anthony C.; Beckwith, Athelstan L. J.; Tozer, Matthew J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1991
• Journal volume: 47
• Journal issue: 11
• Pages of publication: 2276 - 2277
• a: 5.959 ± 0.001 Å
• b: 14.956 ± 0.001 Å
• c: 19.737 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1759 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.038
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for all reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.042
• Goodness-of-fit parameter for all reflections: 1.462
• Goodness-of-fit parameter for significantly intense reflections: 1.515
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Duplicate of: 2000169
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No