Information card for entry 2223422

Structure parameters

• Chemical name: 2-(1,3-Benzothiazol-2-ylsulfanyl)-1-phenylethanone
• Formula: C15 H11 N O S2
• Calculated formula: C15 H11 N O S2
• SMILES: s1c2ccccc2nc1SCC(=O)c1ccccc1
• Title of publication: 2-(1,3-Benzothiazol-2-ylsulfanyl)-1-phenylethanone
• Authors of publication: Loghmani-Khouzani, Hossein; Hajiheidari, Dariush; Robinson, Ward T.; Abdul Rahman, Noorsaadah; Kia, Reza
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2441
• a: 5.106 ± 0.0001 Å
• b: 14.622 ± 0.0003 Å
• c: 17.392 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1298.49 ± 0.05 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes