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Information card for entry 2232733
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| Coordinates | 2232733.cif |
|---|---|
| Structure factors | 2232733.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 4-[(4-chlorophenoxy)methyl]-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylate |
|---|---|
| Formula | C19 H15 Cl N2 O5 S |
| Calculated formula | C19 H15 Cl N2 O5 S |
| SMILES | Clc1ccc(OCc2nc(sc2C(=O)OCC)c2ccc(N(=O)=O)cc2)cc1 |
| Title of publication | Ethyl 4-[(4-chlorophenoxy)methyl]-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylate |
| Authors of publication | Deng, Zhi-Rong; Wang, Shu-Qing; Dong, Wei-Li; Wang, Run-Ling |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3433 |
| a | 7.658 ± 0.002 Å |
| b | 7.736 ± 0.002 Å |
| c | 31.462 ± 0.009 Å |
| α | 95.414 ± 0.008° |
| β | 93.595 ± 0.013° |
| γ | 95.536 ± 0.009° |
| Cell volume | 1842.1 ± 0.9 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 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 | 0.084 |
| Residual factor for significantly intense reflections | 0.0582 |
| Weighted residual factors for significantly intense reflections | 0.1243 |
| Weighted residual factors for all reflections included in the refinement | 0.1379 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181249 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/27. |
2232733.cif 2232733.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2232733.cif 2232733.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232733.cif 2232733.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2232733.cif 2232733.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232733.cif 2232733.hkl |
| 31611 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232733 via cif-deposit CGI script. |
2232733.cif |
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Users of the data should acknowledge the original authors of the
structural data.