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Information card for entry 2108460
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| Coordinates | 2108460.cif |
|---|---|
| Structure factors | 2108460.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Hippuric Acid |
|---|---|
| Chemical name | Benzoylaminoethanoic acid |
| Formula | C9 H9 N O3 |
| Calculated formula | C9 H9 N O3 |
| SMILES | c1(ccccc1)C(=O)NCC(=O)O |
| Title of publication | Experimental and theoretical charge-density analysis of hippuric acid: insight into its binding with human serum albumin |
| Authors of publication | Hasil, Asma; Mehmood, Arshad; Ahmed, Maqsood |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 4 |
| a | 8.6793 ± 0.0004 Å |
| b | 9.0674 ± 0.0004 Å |
| c | 10.6085 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 834.87 ± 0.06 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0405 |
| Residual factor for significantly intense reflections | 0.0405 |
| Weighted residual factors for significantly intense reflections | 0.1012 |
| Weighted residual factors for all reflections included in the refinement | 0.1013 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2108460.cif 2108460.hkl |
| 217347 | 2019-08-01 | cif/ hkl/ Adding structures of 2108459, 2108460, 2108461 via cif-deposit CGI script. |
2108460.cif 2108460.hkl |
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Users of the data should acknowledge the original authors of the
structural data.