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Information card for entry 2237815
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| Coordinates | 2237815.cif |
|---|---|
| Structure factors | 2237815.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | {2-[(1,3-Benzothiazol-2-yl)methoxy]-5-bromophenyl}(phenyl)methanone |
|---|---|
| Formula | C21 H14 Br N O2 S |
| Calculated formula | C21 H14 Br N O2 S |
| SMILES | Brc1ccc(c(c1)C(=O)c1ccccc1)OCc1nc2c(s1)cccc2 |
| Title of publication | {2-[(1,3-Benzothiazol-2-yl)methoxy]-5-bromophenyl}(phenyl)methanone |
| Authors of publication | Venugopala, K. N.; Nayak, Susanta K.; Odhav, B. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | o984 |
| a | 15.1475 ± 0.0006 Å |
| b | 7.6501 ± 0.0003 Å |
| c | 15.8339 ± 0.0006 Å |
| α | 90° |
| β | 102.105 ± 0.003° |
| γ | 90° |
| Cell volume | 1794.03 ± 0.12 Å3 |
| Cell temperature | 292 ± 2 K |
| Ambient diffraction temperature | 292 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1196 |
| Residual factor for significantly intense reflections | 0.0539 |
| Weighted residual factors for significantly intense reflections | 0.0997 |
| Weighted residual factors for all reflections included in the refinement | 0.12 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.982 |
| 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. |
2237815.cif 2237815.hkl |
| 181300 | 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 2/23/78. |
2237815.cif 2237815.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. |
2237815.cif 2237815.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. |
2237815.cif 2237815.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237815.cif 2237815.hkl |
| 86486 | 2013-07-11 | cif/ Adding structures of 2237815 via cif-deposit CGI script. |
2237815.cif |
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Users of the data should acknowledge the original authors of the
structural data.