Information card for entry 2235193

Structure parameters

• Chemical name: 2-[2-(2-Bromophenyl)-2-oxoethyl]-1λ^6^,2-benzothiazole-1,1,3-trione
• Formula: C15 H10 Br N O4 S
• Calculated formula: C15 H10 Br N O4 S
• SMILES: Brc1c(C(=O)CN2S(=O)(=O)c3ccccc3C2=O)cccc1
• Title of publication: 2-[2-(2-Bromophenyl)-2-oxoethyl]-1λ^6^,2-benzothiazole-1,1,3-trione
• Authors of publication: Sattar, Nazia; Siddiqui, Hamid Latif; Siddiqui, Waseeq Ahmad; Akram, Muhammad; Parvez, Masood
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1889 - o1890
• a: 7.574 ± 0.002 Å
• b: 13.903 ± 0.004 Å
• c: 14.814 ± 0.004 Å
• α: 110.574 ± 0.015°
• β: 96.936 ± 0.013°
• γ: 93.64 ± 0.014°
• Cell volume: 1440.3 ± 0.7 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes