Information card for entry 2235255

Structure parameters

• Chemical name: 2-Anilino-3-(2-hydroxypropyl)-4-methyl-1,3-thiazol-3-ium chloride
• Formula: C13 H17 Cl N2 O S
• Calculated formula: C13 H17 Cl N2 O S
• SMILES: s1c(Nc2ccccc2)[n+](c(c1)C)CC(O)C.[Cl-]
• Title of publication: 2-Anilino-3-(2-hydroxypropyl)-4-methyl-1,3-thiazol-3-ium chloride
• Authors of publication: Mohamed, Shaaban K.; Akkurt, Mehmet; Tahir, Muhammad N.; Abdelhamid, Antar A.; Khalilov, Ali N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1881 - o1882
• a: 11.757 ± 0.0004 Å
• b: 12.2477 ± 0.0004 Å
• c: 10.2954 ± 0.0003 Å
• α: 90°
• β: 106.532 ± 0.001°
• γ: 90°
• Cell volume: 1421.21 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes