Information card for entry 2224705

Structure parameters

• Chemical name: 2-(Benzo[<i>d</i>]thiazol-2-ylsulfonyl)-1-(4-bromophenyl)ethanone
• Formula: C15 H10 Br N O3 S2
• Calculated formula: C15 H10 Br N O3 S2
• SMILES: Brc1ccc(C(=O)CS(=O)(=O)c2nc3ccccc3s2)cc1
• Title of publication: 2-(Benzo[<i>d</i>]thiazol-2-ylsulfonyl)-1-(4-bromophenyl)ethanone
• Authors of publication: Loghmani-Khouzani, Hossein; Hajiheidari, Dariush; Robinson, Ward T.; Kia, Reza
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o209
• a: 5.6695 ± 0.001 Å
• b: 24.489 ± 0.004 Å
• c: 10.7042 ± 0.0019 Å
• α: 90°
• β: 94.178 ± 0.003°
• γ: 90°
• Cell volume: 1482.2 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0456
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes