Information card for entry 2209053

Structure parameters

• Chemical name: 3-(1,3-Benzothiazol-2-yl)-2-naphthol
• Formula: C17 H11 N O S
• Calculated formula: C17 H11 N O S
• SMILES: s1c(nc2c1cccc2)c1c(O)cc2ccccc2c1
• Title of publication: 3-(1,3-Benzothiazol-2-yl)-2-naphthol
• Authors of publication: Huang, Zhi-Qiang; Du, Zhi-Qiang; Du, Guan-Sheng; Yan, Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o2010 - o2011
• a: 6.3634 ± 0.0009 Å
• b: 8.5293 ± 0.0012 Å
• c: 23.588 ± 0.003 Å
• α: 90°
• β: 95.12 ± 0.003°
• γ: 90°
• Cell volume: 1275.1 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.058
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 0.86
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes