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Information card for entry 7216283
Preview
| Coordinates | 7216283.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 7-bromo-4-formylcoumarin |
|---|---|
| Chemical name | 7-bromo-4-formylcoumarin |
| Formula | C10 H5 Br O3 |
| Calculated formula | C10 H5 Br O3 |
| SMILES | Brc1ccc2c(cc(=O)oc2c1)C=O |
| Title of publication | Molecular self-assembly: 4-formylcoumarins as versatile skeletons for complementary multipoint association via weak (C?H?O, C?H?F and C?X?O?C) interactions |
| Authors of publication | Moorthy, J. Narasimha; Venkatakrishnan, P.; Singh, Ashutosh S. |
| Journal of publication | CrystEngComm |
| Year of publication | 2003 |
| Journal volume | 5 |
| Journal issue | 92 |
| Pages of publication | 507 |
| a | 8.122 ± 0.001 Å |
| b | 10.216 ± 0.001 Å |
| c | 10.709 ± 0.002 Å |
| α | 90° |
| β | 92.753 ± 0.005° |
| γ | 90° |
| Cell volume | 887.5 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0698 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for significantly intense reflections | 0.1035 |
| Weighted residual factors for all reflections included in the refinement | 0.1124 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7216283.cif |
| 180493 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/62. |
7216283.cif |
| 115351 | 2014-06-03 | cif/ Adding structures of 7216280, 7216281, 7216282, 7216283, 7216284, 7216285 via cif-deposit CGI script. |
7216283.cif |
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Users of the data should acknowledge the original authors of the
structural data.