Information card for entry 2206725

Structure parameters

• Chemical name: 1-(1,3-Benzothiazol-2-yl)propan-2-ol
• Formula: C10 H11 N O S
• Calculated formula: C10 H11 N O S
• SMILES: s1c2ccccc2nc1CC(O)C
• Title of publication: 1-(1,3-Benzothiazol-2-yl)propan-2-ol
• Authors of publication: Mehmet Akkurt; Yamna Baryala; Abdelfettah Zerzouf; Moussa Salem; El-Mokhtar Essassi; Orhan Büyükgüngör
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o3027 - o3029
• a: 15.7702 ± 0.0011 Å
• b: 7.8856 ± 0.0004 Å
• c: 15.8703 ± 0.0011 Å
• α: 90°
• β: 101.135 ± 0.005°
• γ: 90°
• Cell volume: 1936.4 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0561
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No