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Information card for entry 2240608
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| Coordinates | 2240608.cif |
|---|---|
| Structure factors | 2240608.hkl |
| Original IUCr paper | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181906 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/06 |
2240608.cif 2240608.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2240608.cif 2240608.hkl |
| 136400 | 2015-05-13 | cif/ hkl/ Adding structures of 2240608 via cif-deposit CGI script. |
2240608.cif 2240608.hkl |
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Users of the data should acknowledge the original authors of the
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