Information card for entry 2216812

Structure parameters

• Chemical name: 5-(4-Chlorophenyl)-6-ethoxycarbonyl-3,7-dimethyl-5H- thiazolo[3,2-a]pyrimidin-8-ium bromide
• Formula: C17 H18 Br Cl N2 O2 S
• Calculated formula: C17 H18 Br Cl N2 O2 S
• SMILES: [Br-].c1(ccc(cc1)Cl)C1C(=C(C)[NH+]=C2SC=C(C)N12)C(=O)OCC
• Title of publication: 5-(4-Chlorophenyl)-6-ethoxycarbonyl-3,7-dimethyl-5<i>H</i>-thiazolo[3,2-<i>a</i>]pyrimidin-8-ium bromide
• Authors of publication: Tongming Shang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4623 - o4623
• a: 25.457 ± 0.002 Å
• b: 11.697 ± 0.002 Å
• c: 14.231 ± 0.003 Å
• α: 90°
• β: 106.808 ± 0.0016°
• γ: 90°
• Cell volume: 4056.5 ± 1.1 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes