Information card for entry 2311284

Structure parameters

• Chemical name: Ethyl 2-acetyl-3,7-dimethyl-5-(thiophen-2-yl)-5<i>H</i>-thiazolo[3,2-<i>a</i>]pyrimidine-6-carboxylate
• Formula: C17 H18 N2 O3 S2
• Calculated formula: C17 H18 N2 O3 S2
• SMILES: S1C2N(C(=C1C(=O)C)C)C(C(C(=O)OCC)=C(N=2)C)c1sccc1
• Title of publication: Crystal structure of ethyl 2-acetyl-3,7-dimethyl-5-(thio-phen-2-yl)-5H-thia-zolo[3,2-a]pyrimidine-6-carboxyl-ate.
• 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 7
• Pages of publication: o477 - 8
• a: 7.8835 ± 0.001 Å
• b: 14.4041 ± 0.0019 Å
• c: 15.231 ± 0.002 Å
• α: 90°
• β: 94.94 ± 0.004°
• γ: 90°
• Cell volume: 1723.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1076
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1708
• Weighted residual factors for all reflections included in the refinement: 0.1892
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No