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Information card for entry 2105458
Preview
| Coordinates | 2105458.cif |
|---|---|
| Structure factors | 2105458.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Formula | C16 H10 Br N O3 |
|---|---|
| Calculated formula | C16 H10 Br N O3 |
| SMILES | Brc1ccc(cc1)NC(=O)c1cc(=O)c2c(o1)cccc2 |
| Title of publication | Structural characterization of some <i>N</i>-phenyl-4-oxo-4<i>H</i>-2-chromone carboxamides |
| Authors of publication | Gomes, Ligia Rebelo; Low, John Nicolson; Cagide, Fernando; Gaspar, Alexandra; Reis, Joana; Borges, Fernanda |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 3 |
| Pages of publication | 294 - 309 |
| a | 5.722 ± 0.005 Å |
| b | 7.968 ± 0.007 Å |
| c | 14.558 ± 0.013 Å |
| α | 96.004 ± 0.013° |
| β | 99.996 ± 0.015° |
| γ | 92.558 ± 0.015° |
| Cell volume | 648.7 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0566 |
| Residual factor for significantly intense reflections | 0.0527 |
| Weighted residual factors for significantly intense reflections | 0.1474 |
| Weighted residual factors for all reflections included in the refinement | 0.1506 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.161 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2105458.cif 2105458.hkl |
| 180913 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/54. |
2105458.cif 2105458.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105458.cif 2105458.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. |
2105458.cif 2105458.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2105458.cif 2105458.hkl |
| 86679 | 2013-07-11 | cif/ Adding structures of 2105456, 2105457, 2105458, 2105459, 2105460, 2105461, 2105462, 2105463, 2105464 via cif-deposit CGI script. |
2105458.cif |
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Users of the data should acknowledge the original authors of the
structural data.