Information card for entry 2205180

Structure parameters

• Chemical name: 2-Oxo-2-phenylethyl morpholine-4-carbodithioate
• Formula: C13 H15 N O2 S2
• Calculated formula: C13 H15 N O2 S2
• SMILES: S=C(SCC(=O)c1ccccc1)N1CCOCC1
• Title of publication: 2-Oxo-2-phenylethyl morpholine-4-carbodithioate
• Authors of publication: Liang-Zhong Xu; Kai Li; Guan-Ping Yu; Guo-Dong Si; Cheng-Long Yu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o215 - o216
• a: 9.5294 ± 0.0009 Å
• b: 8.4805 ± 0.0008 Å
• c: 33.362 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2696.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0525
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0645
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 0.866
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes