Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1520240
Preview
| Coordinates | 1520240.cif |
|---|
| Chemical name | 4-(acetylamino)benzoic acid |
|---|---|
| Formula | C9 H9 N O3 |
| Calculated formula | C9 H9 N O3 |
| SMILES | c1(ccc(cc1)C(=O)O)NC(=O)C |
| Title of publication | 4-(acetylamino)benzoic acid |
| Authors of publication | Huth, Susanne L.; Threlfall, Terry L.; Hursthouse, Michael B. |
| Journal of publication | Crystal Structure Report Archive |
| Year of publication | 2008 |
| Pages of publication | 545 |
| a | 5.0214 ± 0.0003 Å |
| b | 6.8411 ± 0.0005 Å |
| c | 12.2219 ± 0.001 Å |
| α | 89.465 ± 0.004° |
| β | 80.477 ± 0.004° |
| γ | 79.234 ± 0.004° |
| Cell volume | 406.67 ± 0.05 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0999 |
| Residual factor for significantly intense reflections | 0.0644 |
| Weighted residual factors for significantly intense reflections | 0.1258 |
| Weighted residual factors for all reflections included in the refinement | 0.1454 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 137859 (current) | 2015-06-04 | cif/ Adding structures of 1520240 via cif-deposit CGI script. |
1520240.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.