Information card for entry 2236554

Structure parameters

• Chemical name: Ethyl 3-ethoxycarbonylmethyl-7-methyl-5-phenyl-5<i>H</i>- thiazolo[3,2-<i>a</i>]pyrimidine-6-carboxylate
• Formula: C20 H22 N2 O4 S
• Calculated formula: C20 H22 N2 O4 S
• SMILES: S1C=C(N2C(C(=C(N=C12)C)C(=O)OCC)c1ccccc1)CC(=O)OCC
• Title of publication: Ethyl 3-ethoxycarbonylmethyl-7-methyl-5-phenyl-5<i>H</i>-thiazolo[3,2-<i>a</i>]pyrimidine-6-carboxylate
• Authors of publication: Nagarajaiah, H.; Begum, Noor Shahina
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o2878
• a: 10.0861 ± 0.0004 Å
• b: 7.7954 ± 0.0003 Å
• c: 23.4088 ± 0.001 Å
• α: 90°
• β: 95 ± 0.003°
• γ: 90°
• Cell volume: 1833.52 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0606
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes