Information card for entry 2231863

Structure parameters

• Chemical name: 2-(1<i>H</i>-1,3-Benzodiazol-2-ylsulfanyl)-1-(4-chlorophenyl)ethanone
• Formula: C15 H11 Cl N2 O S
• Calculated formula: C15 H11 Cl N2 O S
• SMILES: Clc1ccc(C(=O)CSc2nc3ccccc3[nH]2)cc1
• Title of publication: 2-(1<i>H</i>-1,3-Benzodiazol-2-ylsulfanyl)-1-(4-chlorophenyl)ethanone
• Authors of publication: Abdel-Aziz, Hatem A.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2639
• a: 27.3765 ± 0.0004 Å
• b: 9.2784 ± 0.0002 Å
• c: 10.363 ± 0.0002 Å
• α: 90°
• β: 93.087 ± 0.001°
• γ: 90°
• Cell volume: 2628.49 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes