Information card for entry 2236060

Structure parameters

• Chemical name: Ethyl 7-methyl-2-((1-methyl-1<i>H</i>-pyrrol-2-yl)methylene)-3-oxo-5- phenyl-3,5-dihydro-2<i>H</i>-thiazolo[3,2-<i>a</i>]pyrimidine-6-carboxylate
• Formula: C22 H21 N3 O3 S
• Calculated formula: C22 H21 N3 O3 S
• SMILES: S1/C(=C\c2n(ccc2)C)C(=O)N2C1=NC(=C(C2c1ccccc1)C(=O)OCC)C
• Title of publication: Ethyl 7-methyl-2-((1-methyl-1<i>H</i>-pyrrol-2-yl)methylene)-3-oxo-5-phenyl-3,5-dihydro-2<i>H</i>-thiazolo[3,2-<i>a</i>]pyrimidine-6-carboxylate
• Authors of publication: Hu, Jie; Wu, Xi-Xi; Shen, Xue-Qian; Tang, Long-Guang; Li, Xiao-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3099
• a: 11.8187 ± 0.001 Å
• b: 10.2911 ± 0.0009 Å
• c: 16.229 ± 0.0014 Å
• α: 90°
• β: 90.584 ± 0.002°
• γ: 90°
• Cell volume: 1973.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0449
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes