Information card for entry 2239846

Structure parameters

• Chemical name: (<i>S</i>)-1-(1,3-Benzothiazol-2-yl)-2,2,2-trifluoroethanol
• Formula: C9 H6 F3 N O S
• Calculated formula: C9 H6 F3 N O S
• SMILES: FC(F)(F)[C@H](O)c1sc2c(n1)cccc2
• Title of publication: Crystal structure of (<i>S</i>)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol
• Authors of publication: Shishkina, Svitlana V.; Kucher, Olexandr V.; Kolodiazhnaya, Anastasiya O.; Smolii, Oleg B.; Tolmachev, Andrey A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: o946
• a: 9.2116 ± 0.0009 Å
• b: 5.5052 ± 0.0004 Å
• c: 10.2279 ± 0.0008 Å
• α: 90°
• β: 107.411 ± 0.009°
• γ: 90°
• Cell volume: 494.91 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes