Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2242814
Preview
| Coordinates | 2242814.cif |
|---|---|
| Structure factors | 2242814.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-[(2-Hydroxy-3-methoxybenzyl)amino]benzoic acid hemihydrate |
|---|---|
| Formula | C15 H16 N O4.5 |
| Calculated formula | C15 H16 N O4.5 |
| SMILES | O.O(C)c1cccc(c1O)CNc1ccc(cc1)C(=O)O |
| Title of publication | Crystal structure of 4-[(2-hydroxy-3-methoxybenzyl)amino]benzoic acid hemihydrate |
| Authors of publication | Kamaal, Saima; Faizi, Md. Serajul Haque; Ali, Arif; Ahmad, Musheer; Gupta, Mayank; Dege, Necmi; Iskenderov, Turganbay |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 2 |
| Pages of publication | 159 - 162 |
| a | 24.742 ± 0.003 Å |
| b | 5.5002 ± 0.0006 Å |
| c | 19.387 ± 0.002 Å |
| α | 90° |
| β | 98.292 ± 0.006° |
| γ | 90° |
| Cell volume | 2610.7 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0521 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for significantly intense reflections | 0.0989 |
| Weighted residual factors for all reflections included in the refinement | 0.1073 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 218928 (current) | 2019-09-30 | cif/2 Fixing Z values and formulae |
2242814.cif 2242814.hkl |
| 213112 | 2019-01-16 | cif/ hkl/ Adding structures of 2242814 via cif-deposit CGI script. |
2242814.cif 2242814.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.