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Information card for entry 2241810
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| Coordinates | 2241810.cif |
|---|---|
| Structure factors | 2241810.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-[4-(Ethoxycarbonyl)piperazin-1-yl]benzoic acid |
|---|---|
| Formula | C14 H18 N2 O4 |
| Calculated formula | C14 H18 N2 O4 |
| SMILES | OC(=O)c1ccc(N2CCN(CC2)C(=O)OCC)cc1 |
| Title of publication | Crystal structure of 4-[4-(ethoxycarbonyl)piperazin-1-yl]benzoic acid |
| Authors of publication | Faizi, Md. Serajul Haque; Ahmad, Musheer; Golenya, Irina A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 9 |
| Pages of publication | 1267 - 1269 |
| a | 18.508 ± 0.005 Å |
| b | 4.994 ± 0.005 Å |
| c | 29.594 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2735 ± 3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0982 |
| Residual factor for significantly intense reflections | 0.0768 |
| Weighted residual factors for significantly intense reflections | 0.1815 |
| Weighted residual factors for all reflections included in the refinement | 0.2016 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| 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. |
2241810.cif 2241810.hkl |
| 185714 | 2016-08-10 | cif/ hkl/ Adding structures of 2241810 via cif-deposit CGI script. |
2241810.cif 2241810.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.