Information card for entry 2236604

Structure parameters

• Chemical name: 5-Chloro-2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
• Formula: C16 H14 Cl N O3 S
• Calculated formula: C16 H14 Cl N O3 S
• SMILES: s1c2c(nc1c1cc(OC)c(OC)c(OC)c1)cc(Cl)cc2
• Title of publication: 5-Chloro-2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
• Authors of publication: Yousuf, Sammer; Shah, Shazia; Ambreen, Nida; Khan, Khalid M.; Ahmad, Shakil
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o3057
• a: 4.0656 ± 0.0006 Å
• b: 7.7855 ± 0.0011 Å
• c: 12.242 ± 0.0017 Å
• α: 96.263 ± 0.003°
• β: 91.38 ± 0.003°
• γ: 97.228 ± 0.003°
• Cell volume: 381.84 ± 0.09 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes