Information card for entry 2232511

Structure parameters

• Chemical name: 2-(2-Hydroxyphenyl)-1,3-benzothiazole-6-carbaldehyde
• Formula: C14 H9 N O2 S
• Calculated formula: C14 H9 N O2 S
• SMILES: s1c2c(nc1c1c(O)cccc1)ccc(c2)C=O
• Title of publication: 2-(2-Hydroxyphenyl)-1,3-benzothiazole-6-carbaldehyde
• Authors of publication: Chen, Kew-Yu; Fang, Tzu-Chien; Chang, Ming-Jen; Tsai, Hsing-Yang; Luo, Ming-Hui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o2862
• a: 8.2645 ± 0.0003 Å
• b: 5.6449 ± 0.0002 Å
• c: 23.8341 ± 0.0009 Å
• α: 90°
• β: 98.147 ± 0.002°
• γ: 90°
• Cell volume: 1100.69 ± 0.07 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0454
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0558
• Weighted residual factors for all reflections included in the refinement: 0.0575
• Goodness-of-fit parameter for all reflections included in the refinement: 0.895
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes