Information card for entry 2225450

Structure parameters

• Chemical name: 2-Amino-4-<i>tert</i>-butyl-5-(4-chlorobenzyl)thiazol-3-ium chloride
• Formula: C14 H18 Cl2 N2 S
• Calculated formula: C14 H18 Cl2 N2 S
• SMILES: Clc1ccc(Cc2sc([nH+]c2C(C)(C)C)N)cc1.[Cl-]
• Title of publication: 2-Amino-4-<i>tert</i>-butyl-5-(4-chlorobenzyl)thiazol-3-ium chloride
• Authors of publication: Peng, Jun-Mei; Yang, Lin-Tao; Qin, Zhi; Hu, Ai-Xi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o735
• a: 12.081 ± 0.0005 Å
• b: 17.0208 ± 0.0008 Å
• c: 16.6465 ± 0.0007 Å
• α: 90°
• β: 108.587 ± 0.001°
• γ: 90°
• Cell volume: 3244.5 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0571
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes