Information card for entry 2206397

Structure parameters

• Chemical name: Acetonyl morpholine-4-carbodithioate
• Formula: C8 H13 N O2 S2
• Calculated formula: C8 H13 N O2 S2
• SMILES: S(C(=S)N1CCOCC1)CC(=O)C
• Title of publication: Acetonyl morpholine-4-carbodithioate
• Authors of publication: Jun Wan; Chun-Li Li; Xue-Mei Li; Shu-Sheng Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2426 - o2427
• a: 15.043 ± 0.002 Å
• b: 4.9119 ± 0.0007 Å
• c: 17.1097 ± 0.0017 Å
• α: 90°
• β: 123.848 ± 0.008°
• γ: 90°
• Cell volume: 1050 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0378
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes