Information card for entry 2227280

Structure parameters

• Chemical name: 3-[2-(1,3-Benzothiazol-2-ylsulfanyl)ethyl]-1,3-oxazolidin-2-one
• Formula: C12 H12 N2 O2 S2
• Calculated formula: C12 H12 N2 O2 S2
• SMILES: s1c2c(nc1SCCN1CCOC1=O)cccc2
• Title of publication: 3-[2-(1,3-Benzothiazol-2-ylsulfanyl)ethyl]-1,3-oxazolidin-2-one
• Authors of publication: Ma, Cong-Hui; Li, Xiao-Feng; An, Yan; Wen, Yong-Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2472
• a: 6.5804 ± 0.0004 Å
• b: 7.8331 ± 0.0005 Å
• c: 12.589 ± 0.0007 Å
• α: 99.864 ± 0.005°
• β: 97.715 ± 0.005°
• γ: 97.011 ± 0.005°
• Cell volume: 626.49 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes