Information card for entry 2237148

Structure parameters

• Chemical name: [2-(1,3-Benzothiazol-2-ylmethoxy)-5-bromophenyl](4-chlorophenyl)methanone
• Formula: C21 H13 Br Cl N O2 S
• Calculated formula: C21 H13 Br Cl N O2 S
• SMILES: Brc1ccc(OCc2sc3c(n2)cccc3)c(C(=O)c2ccc(Cl)cc2)c1
• Title of publication: [2-(1,3-Benzothiazol-2-ylmethoxy)-5-bromophenyl](4-chlorophenyl)methanone
• Authors of publication: Nayak, Susanta K.; Venugopala, K. N.; Govender, Thavendran; Kruger, Hendrik G.; Maguire, Glenn E. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: o70
• a: 13.7746 ± 0.0003 Å
• b: 7.4918 ± 0.0002 Å
• c: 18.7016 ± 0.0007 Å
• α: 90°
• β: 106.013 ± 0.003°
• γ: 90°
• Cell volume: 1855.06 ± 0.1 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 7
• 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: 0.0789
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes