Information card for entry 2214639

Structure parameters

• Chemical name: 2-(2,4,5-Trimethoxyphenyl)-1,3-benzothiazole
• Formula: C16 H15 N O3 S
• Calculated formula: C16 H15 N O3 S
• SMILES: c12ccccc1sc(c1c(cc(c(c1)OC)OC)OC)n2
• Title of publication: 2-(2,4,5-Trimethoxyphenyl)-1,3-benzothiazole
• Authors of publication: Chen, Lian-Qing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3395 - o3395
• a: 6.9897 ± 0.0006 Å
• b: 12.6809 ± 0.0011 Å
• c: 16.4228 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1455.6 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes