Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7215305
Preview
| Coordinates | 7215305.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 4-methoxyaspirin |
|---|---|
| Chemical name | 2-acetyloxy-4-methoxybenzoic acid |
| Formula | C10 H10 O5 |
| Calculated formula | C10 H10 O5 |
| SMILES | c1(c(cc(cc1)OC)OC(=O)C)C(=O)O |
| Title of publication | Further crystal structures for the substituted aspirin family of molecules: the first aspirin carboxylate catemer and a detailed assessment of the subtle influences of weak intermolecular interactions |
| Authors of publication | Hursthouse, Michael B.; Montis, Riccardo; Tizzard, Graham J. |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 10 |
| Pages of publication | 3390 |
| a | 5.0688 ± 0.0001 Å |
| b | 9.4619 ± 0.0003 Å |
| c | 20.0281 ± 0.0006 Å |
| α | 90° |
| β | 94.069 ± 0.002° |
| γ | 90° |
| Cell volume | 958.14 ± 0.05 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0729 |
| Residual factor for significantly intense reflections | 0.0534 |
| Weighted residual factors for significantly intense reflections | 0.1239 |
| Weighted residual factors for all reflections included in the refinement | 0.1327 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 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. |
7215305.cif |
| 180484 | 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 7/21/53. |
7215305.cif |
| 171772 | 2015-12-31 | cif/ (antanas@kurmis) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries. |
7215305.cif |
| 111910 | 2014-04-28 | cif/ Adding structures of 7215303, 7215304, 7215305, 7215306, 7215307 via cif-deposit CGI script. |
7215305.cif |
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.