Information card for entry 2204044

Structure parameters

• Chemical name: 2-(Benzothiazol-2-yliminomethyl)-6-methoxyphenol
• Formula: C15 H12 N2 O2 S
• Calculated formula: C15 H12 N2 O2 S
• SMILES: c12ccccc1sc(n2)/N=C/c1c(c(ccc1)OC)O
• Title of publication: 2-(Benzothiazol-2-yliminomethyl)-6-methoxyphenol
• Authors of publication: Orhan Büyükgüngör; Nezihe Çalışkan; Ceyda Davran; Hümeyra Batı
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 8
• Pages of publication: o1414 - o1416
• a: 13.0117 ± 0.0012 Å
• b: 6.3408 ± 0.0004 Å
• c: 17.5237 ± 0.0015 Å
• α: 90°
• β: 110.854 ± 0.007°
• γ: 90°
• Cell volume: 1351.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0683
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes