Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2241919
Preview
| Coordinates | 2241919.cif |
|---|---|
| Structure factors | 2241919.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 7-Iodo-4-oxo-4<i>H</i>-chromene-3-carbaldehyde |
|---|---|
| Formula | C10 H5 I O3 |
| Calculated formula | C10 H5 I O3 |
| SMILES | Ic1ccc2c(=O)c(coc2c1)C=O |
| Title of publication | Crystal structure of 7-iodo-4-oxo-4<i>H</i>-chromene-3-carbaldehyde |
| Authors of publication | Ishikawa, Yoshinobu |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 12 |
| Pages of publication | 1724 - 1727 |
| a | 9.572 ± 0.004 Å |
| b | 7.533 ± 0.004 Å |
| c | 13.095 ± 0.009 Å |
| α | 90° |
| β | 103.06 ± 0.04° |
| γ | 90° |
| Cell volume | 919.8 ± 0.9 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| 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 | 0.027 |
| Residual factor for significantly intense reflections | 0.0208 |
| Weighted residual factors for significantly intense reflections | 0.0503 |
| Weighted residual factors for all reflections included in the refinement | 0.053 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71069 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. |
2241919.cif 2241919.hkl |
| 187829 | 2016-11-05 | cif/ hkl/ Adding structures of 2241919 via cif-deposit CGI script. |
2241919.cif 2241919.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.