Information card for entry 2226024

Structure parameters

• Chemical name: 2-(4-Morpholinecarbothioylsulfanyl)acetic acid
• Formula: C7 H11 N O3 S2
• Calculated formula: C7 H11 N O3 S2
• SMILES: S=C(N1CCOCC1)SCC(=O)O
• Title of publication: 2-(4-Morpholinecarbothioylsulfanyl)acetic acid
• Authors of publication: Lo, Kong Mun; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1078
• a: 14.7311 ± 0.0003 Å
• b: 4.7474 ± 0.0001 Å
• c: 28.0284 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1960.15 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0811
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1751
• Weighted residual factors for all reflections included in the refinement: 0.1879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes