Information card for entry 2011996

Structure parameters

• Chemical name: 6-benzyl-3,3-dimethyl-5-thioxomorpholin-2-one
• Formula: C13 H15 N O2 S
• Calculated formula: C13 H15 N O2 S
• SMILES: S=C1NC(C(=O)OC1Cc1ccccc1)(C)C
• Title of publication: (±)-6-Benzyl-3,3-dimethylmorpholine-2,5-dione and its 5-monothio and 2,5-dithio derivatives
• Authors of publication: Linden, Anthony; Ghorbani-Salman Pour, Fatemeh; Breitenmoser, Roland A.; Heimgartner, Heinz
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 5
• Pages of publication: 634 - 637
• a: 13.901 ± 0.004 Å
• b: 5.843 ± 0.006 Å
• c: 16.559 ± 0.005 Å
• α: 90°
• β: 112.7 ± 0.02°
• γ: 90°
• Cell volume: 1240.8 ± 1.4 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0988
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections included in the refinement: 0.151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes