Information card for entry 2011997

Structure parameters

• Chemical name: 6-benzyl-3,3-dimethylmorpholine-2,5-dithione
• Formula: C13 H15 N O S2
• Calculated formula: C13 H15 N O S2
• SMILES: S=C1OC(C(=S)NC1(C)C)Cc1ccccc1
• 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: 8.6915 ± 0.0013 Å
• b: 11.896 ± 0.003 Å
• c: 13.661 ± 0.004 Å
• α: 75.62 ± 0.02°
• β: 76.211 ± 0.016°
• γ: 84.971 ± 0.018°
• Cell volume: 1328.2 ± 0.6 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0802
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for all reflections included in the refinement: 0.1421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes