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Information card for entry 2240323
Preview
| Coordinates | 2240323.cif |
|---|---|
| Structure factors | 2240323.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>-(4-Bromophenyl)-4-oxo-4<i>H</i>-chromene-3-carboxamide |
|---|---|
| Formula | C16 H10 Br N O3 |
| Calculated formula | C16 H10 Br N O3 |
| SMILES | Brc1ccc(NC(=O)c2coc3c(c2=O)cccc3)cc1 |
| Title of publication | The crystal structures of four <i>N</i>-(4-halophenyl)-4-oxo-4<i>H</i>-chromene-3-carboxamides |
| Authors of publication | Gomes, Ligia R.; Low, John Nicolson; Cagide, Fernando; Borges, Fernanda |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 1 |
| Pages of publication | 88 - 93 |
| a | 6.6505 ± 0.0005 Å |
| b | 9.358 ± 0.0007 Å |
| c | 11.006 ± 0.0008 Å |
| α | 100.28 ± 0.006° |
| β | 90.461 ± 0.006° |
| γ | 100.884 ± 0.006° |
| Cell volume | 661.23 ± 0.09 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 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 | 0.034 |
| Residual factor for significantly intense reflections | 0.0267 |
| Weighted residual factors for significantly intense reflections | 0.0569 |
| Weighted residual factors for all reflections included in the refinement | 0.058 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.936 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240323.cif 2240323.hkl |
| 181903 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/03 |
2240323.cif 2240323.hkl |
| 181323 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/03. |
2240323.cif 2240323.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240323.cif 2240323.hkl |
| 128874 | 2014-12-21 | cif/ hkl/ Adding structures of 2240321, 2240322, 2240323, 2240324 via cif-deposit CGI script. |
2240323.cif 2240323.hkl |
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Users of the data should acknowledge the original authors of the
structural data.