Information card for entry 2234783

Structure parameters

• Chemical name: 2-[(3-Bromoanilino)methyl]-1,2-benzothiazol-3(2<i>H</i>)-one
• Formula: C14 H11 Br N2 O S
• Calculated formula: C14 H11 Br N2 O S
• SMILES: Brc1cc(NCn2sc3c(c2=O)cccc3)ccc1
• Title of publication: 2-[(3-Bromoanilino)methyl]-1,2-benzothiazol-3(2<i>H</i>)-one
• Authors of publication: Wang, Xiang-Hui; Yang, Jian-Xin; Lin, Qiang; Chen, Jun-Hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1303
• a: 7.351 ± 0.002 Å
• b: 22.781 ± 0.007 Å
• c: 8.559 ± 0.003 Å
• α: 90°
• β: 109.58 ± 0.004°
• γ: 90°
• Cell volume: 1350.4 ± 0.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.0685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes