Information card for entry 2223717

Structure parameters

• Chemical name: 2-Morpholino-4-oxo-4,5-dihydrothiophene-3-carbonitrile
• Formula: C9 H10 N2 O2 S
• Calculated formula: C9 H10 N2 O2 S
• SMILES: S1C(N2CCOCC2)=C(C(=O)C1)C#N
• Title of publication: 2-Morpholino-4-oxo-4,5-dihydrothiophene-3-carbonitrile
• Authors of publication: Zhu, JinJiang; Liu, Kevin K.; Marx, Matthew A.; Rheingold, Arnold L.; Yanovsky, Alex
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2765
• a: 7.1931 ± 0.0003 Å
• b: 17.3275 ± 0.0008 Å
• c: 7.2793 ± 0.0003 Å
• α: 90°
• β: 94.506 ± 0.002°
• γ: 90°
• Cell volume: 904.48 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.027
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes