Information card for entry 2010500

Structure parameters

• Chemical name: cis-5-Methyl-4-phenyl-3-(4-toluenesulfonyl)-1,3-oxazin-2-one
• Formula: C18 H19 N O4 S
• Calculated formula: C18 H19 N O4 S
• SMILES: S(=O)(=O)(N1C(=O)OC[C@@H]([C@@H]1c1ccccc1)C)c1ccc(cc1)C.S(=O)(=O)(N1C(=O)OC[C@H]([C@H]1c1ccccc1)C)c1ccc(cc1)C
• Title of publication: cis-5-Methyl-4-phenyl-3-(4-toluenesulfonyl)-1,3-oxazin-2-one
• Authors of publication: Campi, Eva M.; Fallon, Gary D.; Holmes, Andrea; Perlmutter, Patrick; Teo, Chin C.
• Journal of publication: Acta Crystallographica, Section C: Crystal Structure Communications
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 2
• Pages of publication: 279 - 280
• a: 18.688 ± 0.009 Å
• b: 11.428 ± 0.006 Å
• c: 15.797 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3374 ± 3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections: 0.106
• Weighted residual factors for significantly intense reflections: 0.058
• Goodness-of-fit parameter for significantly intense reflections: 0.772
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No