Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2020114
Preview
| Coordinates | 2020114.cif |
|---|---|
| Structure factors | 2020114.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 3-acetyl-4-hydroxycoumarin |
|---|---|
| Chemical name | 3-Acetyl-4-hydroxy-2<i>H</i>-chromen-2-one |
| Formula | C11 H8 O4 |
| Calculated formula | C11 H8 O4 |
| SMILES | Oc1c(c(=O)oc2c1cccc2)C(=O)C |
| Title of publication | Polymorphism in 3-acetyl-4-hydroxy-2<i>H</i>-chromen-2-one |
| Authors of publication | Ghouili, Afef; Brahmia, Ameni; Ben Hassen, Rached |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| a | 7.334 ± 0.0001 Å |
| b | 9.911 ± 0.0001 Å |
| c | 12.68 ± 0.0002 Å |
| α | 90° |
| β | 96.649 ± 0.001° |
| γ | 90° |
| Cell volume | 915.48 ± 0.02 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.1017 |
| Residual factor for significantly intense reflections | 0.0561 |
| Weighted residual factors for significantly intense reflections | 0.1651 |
| Weighted residual factors for all reflections included in the refinement | 0.1987 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2020114.cif 2020114.hkl |
| 181871 | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/01 |
2020114.cif 2020114.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2020114.cif 2020114.hkl |
| 158196 | 2015-09-21 | cif/ hkl/ Adding structures of 2020114 via cif-deposit CGI script. |
2020114.cif 2020114.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.