Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4506597
Preview
| Coordinates | 4506597.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 2-acetoxybenzoic acid |
|---|---|
| Formula | C9 H8 O4 |
| Calculated formula | C9 H8 O4 |
| Title of publication | Topological Electron Density Analysis and Electrostatic Properties of Aspirin: An Experimental and Theoretical Study |
| Authors of publication | Arputharaj, David Stephen; Hathwar, Venkatesha R.; Guru Row, Tayur N.; Kumaradhas, Poomani |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 9 |
| Pages of publication | 4357 |
| a | 11.268 ± 0.0008 Å |
| b | 6.5498 ± 0.0004 Å |
| c | 11.2646 ± 0.0007 Å |
| α | 90° |
| β | 95.933 ± 0.004° |
| γ | 90° |
| Cell volume | 826.91 ± 0.09 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0761 |
| Residual factor for significantly intense reflections | 0.0331 |
| Weighted residual factors for all reflections included in the refinement | 0.0525 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.896 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4506597.cif |
| 179601 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/65. |
4506597.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506597.cif |
| 71424 | 2013-01-19 | cif/ Correcting misattributed bibliographies in the CIFs deposited yesterday by me. |
4506597.cif |
| 71391 | 2013-01-18 | cif/ Adding structures of 4506597 via cif-deposit CGI script. |
4506597.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.