Information card for entry 2224127

Structure parameters

• Chemical name: Ethyl 2-isopropylamino-5-methyl-4-oxo-3-phenyl-3,4- dihydrothieno[2,3-<i>d</i>]pyrimidine-6-carboxylate
• Formula: C19 H21 N3 O3 S
• Calculated formula: C19 H21 N3 O3 S
• SMILES: CCOC(=O)c1sc2c(c1C)c(=O)n(c(n2)NC(C)C)c1ccccc1
• Title of publication: Ethyl 2-isopropylamino-5-methyl-4-oxo-3-phenyl-3,4-dihydrothieno[2,3-<i>d</i>]pyrimidine-6-carboxylate
• Authors of publication: Zheng, Ai-Hua; Huang, Liang-Yong; Chen, E.; Luo, Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o2993
• a: 8.5995 ± 0.0014 Å
• b: 13.673 ± 0.002 Å
• c: 15.912 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1870.9 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes