Information card for entry 2200071

Structure parameters

• Chemical name: 2-Amino-5-(4-methoxybenzyl)-4-methyl-1,3-thiazolium chloride
• Formula: C12 H15 Cl N2 O S
• Calculated formula: C12 H15 Cl N2 O S
• SMILES: [Cl-].s1c(N)[nH+]c(c1Cc1ccc(OC)cc1)C
• Title of publication: 2-Amino-5-(4-methoxybenzyl)-4-methyl-1,3-thiazolium chloride
• Authors of publication: Lynch, Daniel E.; McClenaghan, Ian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 1
• Pages of publication: o24 - o25
• a: 7.5746 ± 0.0015 Å
• b: 11.878 ± 0.002 Å
• c: 14.519 ± 0.003 Å
• α: 90°
• β: 100.47 ± 0.03°
• γ: 90°
• Cell volume: 1284.5 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.071
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes