Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2241227
Preview
| Coordinates | 2241227.cif |
|---|---|
| Structure factors | 2241227.hkl |
| Original IUCr paper | HTML |
| Common name | 2-(4-Chlorobenzamido)benzoic acid |
|---|---|
| Chemical name | 2-(4-Chlorobenzamido)benzoic acid |
| Formula | C14 H10 Cl N O3 |
| Calculated formula | C14 H10 Cl N O3 |
| SMILES | O=C(Nc1ccccc1C(=O)O)c1ccc(cc1)Cl |
| Title of publication | Crystal structure of 2-(4-chlorobenzamido)benzoic acid |
| Authors of publication | Moreno-Fuquen, Rodolfo; Melo, Vanessa; Ellena, Javier |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 11 |
| Pages of publication | o856 - o857 |
| a | 26.8843 ± 0.001 Å |
| b | 5.0367 ± 0.0002 Å |
| c | 20.9264 ± 0.0012 Å |
| α | 90° |
| β | 117.489 ± 0.002° |
| γ | 90° |
| Cell volume | 2513.7 ± 0.2 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1295 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.0982 |
| Weighted residual factors for all reflections included in the refinement | 0.1315 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.923 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181913 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/12. |
2241227.cif 2241227.hkl |
| 169822 | 2015-10-29 | cif/ hkl/ Adding structures of 2241227 via cif-deposit CGI script. |
2241227.cif 2241227.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.