Information card for entry 2011995

Structure parameters

• Chemical name: 6-benzyl-3,3-dimethylmorpholine-2,5-dione
• Formula: C13 H15 N O3
• Calculated formula: C13 H15 N O3
• SMILES: O1C(=O)C(NC(=O)C1Cc1ccccc1)(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: 5.699 ± 0.002 Å
• b: 10.347 ± 0.003 Å
• c: 11.327 ± 0.004 Å
• α: 67.51 ± 0.02°
• β: 80.38 ± 0.03°
• γ: 80.35 ± 0.03°
• Cell volume: 604.5 ± 0.4 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0913
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes