Information card for entry 2229906

Structure parameters

• Chemical name: 2-[(1,3-Benzothiazol-2-yl)iminomethyl]-4-bromophenol
• Formula: C14 H9 Br N2 O S
• Calculated formula: C14 H9 Br N2 O S
• SMILES: Brc1ccc(c(c1)/C=N/c1sc2c(n1)cccc2)O
• Title of publication: 2-[(1,3-Benzothiazol-2-yl)iminomethyl]-4-bromophenol
• Authors of publication: Diao, Hai-Peng; Sun, Ti-Jian; Liu, Wen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1096
• a: 26.1607 ± 0.0002 Å
• b: 4.0565 ± 0.0002 Å
• c: 12.1435 ± 0.0003 Å
• α: 90°
• β: 91.572 ± 0.0001°
• γ: 90°
• Cell volume: 1288.19 ± 0.07 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0828
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes