Information card for entry 2240608

Structure parameters

• Chemical name: Ethyl 4-(2,4-dichlorophenyl)-2-methyl-4<i>H</i>-benzo[4,5]thiazolo[3,2-<i>a</i>]pyrimidine-3-carboxylate
• Formula: C20 H16 Cl2 N2 O2 S
• Calculated formula: C20 H16 Cl2 N2 O2 S
• SMILES: N1=C2Sc3ccccc3N2C(C(=C1C)C(=O)OCC)c1ccc(cc1Cl)Cl
• Title of publication: Crystal structure of ethyl 4-(2,4-dichlorophenyl)-2-methyl-4<i>H</i>-benzo[4,5]thiazolo[3,2-<i>a</i>]pyrimidine-3-carboxylate
• Authors of publication: Sankar, T.; Naveen, S.; Lokanath, N. K.; Gunasekaran, K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 5
• Pages of publication: o306 - o307
• a: 38.654 ± 0.008 Å
• b: 11.787 ± 0.003 Å
• c: 8.774 ± 0.002 Å
• α: 90°
• β: 102.415 ± 0.014°
• γ: 90°
• Cell volume: 3904.1 ± 1.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes