Information card for entry 2236602

Structure parameters

• Chemical name: 2-(5-Chloro-1,3-benzothiazol-2-yl)-4-methoxyphenol
• Formula: C14 H10 Cl N O2 S
• Calculated formula: C14 H10 Cl N O2 S
• SMILES: s1c2ccc(Cl)cc2nc1c1c(O)ccc(OC)c1
• Title of publication: 2-(5-Chloro-1,3-benzothiazol-2-yl)-4-methoxyphenol
• 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: o2877
• a: 7.4877 ± 0.0004 Å
• b: 27.2166 ± 0.0015 Å
• c: 6.1902 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1261.5 ± 0.11 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0275
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes