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Information card for entry 2238287
Preview
| Coordinates | 2238287.cif |
|---|---|
| Structure factors | 2238287.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | {2-[(1,3-Benzothiazol-2-yl)methoxy]-5-fluorophenyl}(4-chlorophenyl)methanone |
|---|---|
| Formula | C21 H13 Cl F N O2 S |
| Calculated formula | C21 H13 Cl F N O2 S |
| SMILES | Clc1ccc(cc1)C(=O)c1cc(F)ccc1OCc1nc2c(s1)cccc2 |
| Title of publication | {2-[(1,3-Benzothiazol-2-yl)methoxy]-5-fluorophenyl}(4-chlorophenyl)methanone |
| Authors of publication | Venugopala, K. N.; Nayak, Susanta K.; Govender, Thavendran; Kruger, Hendrik G.; Maguire, Glenn E. M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | o1007 - o1008 |
| a | 19.728 ± 0.0006 Å |
| b | 7.4755 ± 0.0003 Å |
| c | 24.4847 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3610.9 ± 0.2 Å3 |
| Cell temperature | 292 ± 2 K |
| Ambient diffraction temperature | 292 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.1125 |
| Residual factor for significantly intense reflections | 0.0531 |
| Weighted residual factors for significantly intense reflections | 0.0942 |
| Weighted residual factors for all reflections included in the refinement | 0.1181 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.994 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238287.cif 2238287.hkl |
| 181304 | 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 2/23/82. |
2238287.cif 2238287.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. |
2238287.cif 2238287.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2238287.cif 2238287.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238287.cif 2238287.hkl |
| 87550 | 2013-08-27 | cif/ Adding structures of 2238287 via cif-deposit CGI script. |
2238287.cif |
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Users of the data should acknowledge the original authors of the
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