Information card for entry 2001031

Structure parameters

• Chemical name: cis-2-(tert-Butyl)-4-(p-chlorophenylthio)-3-(phenylacetyl)-1,3-oxazolidin-5- one
• Formula: C21 H22 Cl N O3 S
• Calculated formula: C21 H22 Cl N O3 S
• SMILES: Clc1ccc(S[C@@H]2C(=O)O[C@@H](N2C(=O)Cc2ccccc2)C(C)(C)C)cc1.Clc1ccc(S[C@H]2C(=O)O[C@H](N2C(=O)Cc2ccccc2)C(C)(C)C)cc1
• Title of publication: <i>cis</i>-2-(<i>tert</i>-Butyl)-4-(<i>p</i>-chlorophenylthio)-3-phenylacetyl-1,3-oxazolidin-5-one
• Authors of publication: Beckwith, A. L. J.; Chai, C. L. L.; Willis, A. C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1992
• Journal volume: 48
• Journal issue: 3
• Pages of publication: 593 - 594
• a: 11.419 ± 0.005 Å
• b: 20.749 ± 0.008 Å
• c: 8.946 ± 0.003 Å
• α: 90°
• β: 101.85 ± 0.03°
• γ: 90°
• Cell volume: 2074.4 ± 1.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• 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: 0.134
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.046
• Goodness-of-fit parameter for all reflections: 1.255
• Goodness-of-fit parameter for significantly intense reflections: 1.371
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No