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Information card for entry 2243217
Preview
| Coordinates | 2243217.cif |
|---|---|
| Structure factors | 2243217.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 4-{[(Anthracen-9-yl)methyl]amino}benzoic acid |
|---|---|
| Formula | C22 H17 N O2 |
| Calculated formula | C22 H17 N O2 |
| SMILES | OC(=O)c1ccc(NCc2c3ccccc3cc3ccccc23)cc1 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of 4-{[(anthracen-9-yl)methyl]amino}benzoic acid |
| Authors of publication | Ahmed, Adeeba; Faizi, Md. Serajul Haque; Ahmad, Aiman; Ahmad, Musheer; Fritsky, Igor O. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 1 |
| Pages of publication | 62 - 65 |
| a | 14.985 ± 0.002 Å |
| b | 6.0116 ± 0.0009 Å |
| c | 19.106 ± 0.003 Å |
| α | 90° |
| β | 106.796 ± 0.005° |
| γ | 90° |
| Cell volume | 1647.7 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0865 |
| Residual factor for significantly intense reflections | 0.0482 |
| Weighted residual factors for significantly intense reflections | 0.1069 |
| Weighted residual factors for all reflections included in the refinement | 0.1407 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1227 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2243217.cif 2243217.hkl |
| 245309 | 2019-12-18 | cif/ hkl/ Adding structures of 2243217 via cif-deposit CGI script. |
2243217.cif 2243217.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.