Information card for entry 2241041

Structure parameters

• Chemical name: Ethyl 4-(2-chlorophenyl)-2-methyl-4<i>H</i>-pyrimido[2,1-<i>b</i>][1,3]benzothiazole- 3-carboxylate
• Formula: C20 H17 Cl N2 O2 S
• Calculated formula: C20 H17 Cl N2 O2 S
• SMILES: S1C2N(C(C(C(=O)OCC)=C(N=2)C)c2c(Cl)cccc2)c2ccccc12
• Title of publication: Crystal structure of ethyl 4-(2-chlorophenyl)-2-methyl-4<i>H</i>-pyrimido[2,1-<i>b</i>][1,3]benzothiazole-3-carboxylate
• Authors of publication: Kumar, Balbir; Kour, Manmeet; Paul, Satya; Kant, Rajni; Gupta, Vivek K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 9
• Pages of publication: o669
• a: 8.9049 ± 0.0008 Å
• b: 8.9275 ± 0.001 Å
• c: 12.3564 ± 0.0011 Å
• α: 88.434 ± 0.008°
• β: 83.536 ± 0.007°
• γ: 66.201 ± 0.01°
• Cell volume: 892.89 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0887
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes