Information card for entry 2235449

Structure parameters

• Chemical name: Ethyl 4-[({[(6-chloropyridin-3-yl)methyl](methyl)amino}(4- fluoroanilino)methylidene)amino]-3-phenyl-2-sulfanylidene- 2,3-dihydro-1,3-thiazole-5-carboxylate
• Formula: C26 H23 Cl F N5 O2 S2
• Calculated formula: C26 H23 Cl F N5 O2 S2
• SMILES: CCOC(=O)C1SC(=S)N(C=1/N=C(\N(Cc1ccc(nc1)Cl)C)Nc1ccc(cc1)F)c1ccccc1
• Title of publication: Ethyl 4-[({[(6-chloropyridin-3-yl)methyl](methyl)amino}(4-fluoroanilino)methylidene)amino]-3-phenyl-2-sulfanylidene-2,3-dihydro-1,3-thiazole-5-carboxylate
• Authors of publication: He, Hai-Feng; He, Hong-Wu; Liang, Ying; Yang, Zi-Wen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2281
• a: 9.6931 ± 0.0005 Å
• b: 24.5636 ± 0.0012 Å
• c: 11.7095 ± 0.0006 Å
• α: 90°
• β: 103.745 ± 0.001°
• γ: 90°
• Cell volume: 2708.2 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• 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: 0.0893
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1587
• Weighted residual factors for all reflections included in the refinement: 0.1717
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes