Information card for entry 2311303

Structure parameters

• Chemical name: 2-Acetyl-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-3,7-dimethyl-5<i>H</i>-thiazolo[3,2-<i>a</i>]pyrimidin-8-ium chloride
• Formula: C21 H25 Cl N2 O5 S
• Calculated formula: C21 H25 Cl N2 O5 S
• Title of publication: Crystal structure of 2-acetyl-5-(3,4-di-meth-oxy-phen-yl)-6-eth-oxy-carbonyl-3,7-dimethyl-5H-thia-zolo[3,2-a]pyrimidin-8-ium chloride.
• Authors of publication: Prasad, N. L.; Krishnamurthy, M. S.; Begum, Noor Shahina
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2015
• Journal volume: 71
• Journal issue: Pt 10
• Pages of publication: o764 - 5
• a: 9.9 ± 0.0006 Å
• b: 11.8563 ± 0.0007 Å
• c: 19.0377 ± 0.0011 Å
• α: 80.827 ± 0.002°
• β: 83.999 ± 0.002°
• γ: 86.071 ± 0.002°
• Cell volume: 2190.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1211
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No