Information card for entry 2212747

Structure parameters

• Chemical name: Ethyl 7-methyl-2-[4-(methylsulfanyl)benzylidene]-5-[4-(methylsulfanyl)phenyl]-3-oxo- 2,3-dihydro-5H-thiazolo[3,2-a]pyrimidine-6-carboxylate
• Formula: C25 H24 N2 O3 S3
• Calculated formula: C25 H24 N2 O3 S3
• SMILES: S(C)c1ccc(cc1)C1C(=C(C)N=C2SC(C(=O)N12)=Cc1ccc(SC)cc1)C(=O)OCC
• Title of publication: Ethyl 7-methyl-2-[4-(methylsulfanyl)benzylidene]-5-[4-(methylsulfanyl)phenyl]-3-oxo-2,3-dihydro-5<i>H</i>-thiazolo[3,2-<i>a</i>]pyrimidine-6-carboxylate
• Authors of publication: Fischer, Andreas; Yathirajan, H. S.; Mithun, A.; Bindya, S.; Naranaya, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1224 - o1225
• a: 8.771 ± 0.001 Å
• b: 12.384 ± 0.002 Å
• c: 22.224 ± 0.006 Å
• α: 90°
• β: 95.47 ± 0.02°
• γ: 90°
• Cell volume: 2403 ± 0.8 ų
• Cell temperature: 297 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: 0.0966
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes