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Information card for entry 2241041
Preview
Coordinates | 2241041.cif |
---|---|
Structure factors | 2241041.hkl |
Original paper (by DOI) | HTML |
Chemical name | Ethyl 4-(2-chlorophenyl)-2-methyl-4<i>H</i>-pyrimido[2,1-<i>b</i>][1,3]benzothiazole- 3-carboxylate |
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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 Å3 |
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 |
Revision | Date | Message | Files |
---|---|---|---|
181911 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/10. |
2241041.cif 2241041.hkl |
153601 | 2015-08-22 | cif/ hkl/ Adding structures of 2241041 via cif-deposit CGI script. |
2241041.cif 2241041.hkl |
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Users of the data should acknowledge the original authors of the
structural data.