Information card for entry 2240521

Structure parameters

• Chemical name: (<i>E</i>)-2-{[(6-Methoxy-1,3-benzothiazol-2-yl)imino]methyl}phenol
• Formula: C15 H12 N2 O2 S
• Calculated formula: C15 H12 N2 O2 S
• SMILES: s1c(/N=C/c2c(O)cccc2)nc2ccc(OC)cc12
• Title of publication: Crystal structure of (<i>E</i>)-2-{[(6-methoxy-1,3-benzothiazol-2-yl)imino]methyl}phenol
• Authors of publication: Hijji, Yousef; Barare, Belygona; Wairia, Gilbert; Butcher, Ray J.; Wikaira, Jan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 4
• Pages of publication: 385 - 387
• a: 35.623 ± 0.002 Å
• b: 3.8172 ± 0.0002 Å
• c: 18.6525 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2536.4 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0762
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.1854
• Weighted residual factors for all reflections included in the refinement: 0.1885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes