Information card for entry 2236164

Structure parameters

• Chemical name: 2-(1,3-Benzothiazol-2-ylsulfanyl)-<i>N</i>-(2-methylphenyl)acetamide
• Formula: C16 H14 N2 O S2
• Calculated formula: C16 H14 N2 O S2
• SMILES: S(CC(=O)Nc1c(C)cccc1)c1sc2ccccc2n1
• Title of publication: 2-(1,3-Benzothiazol-2-ylsulfanyl)-<i>N</i>-(2-methylphenyl)acetamide
• Authors of publication: Sun, Yue; Wang, Xiao-Jun; Zheng, Peng-Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3138
• a: 4.7957 ± 0.0008 Å
• b: 27.496 ± 0.004 Å
• c: 10.9906 ± 0.0013 Å
• α: 90°
• β: 97.048 ± 0.004°
• γ: 90°
• Cell volume: 1438.3 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes