Information card for entry 2205065

Structure parameters

• Chemical name: 4-(Benzoylthiocarbonyl)morpholine
• Formula: C12 H13 N O2 S
• Calculated formula: C12 H13 N O2 S
• SMILES: c1(ccccc1)C(=O)C(=S)N1CCOCC1
• Title of publication: 4-(Benzoylthiocarbonyl)morpholine
• Authors of publication: Liu, Wei-Wei; Li, Yi-Zhi; Kong, Ling-Dong; Hu, Hong-Wen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o295 - o297
• a: 10.715 ± 0.002 Å
• b: 9.2 ± 0.001 Å
• c: 11.692 ± 0.002 Å
• α: 90°
• β: 92.02 ± 0.04°
• γ: 90°
• Cell volume: 1151.9 ± 0.3 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: 0.0935
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes