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Information card for entry 2108731
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| Coordinates | 2108731.cif |
|---|---|
| Structure factors | 2108731.hkl |
| Original paper (by DOI) | HTML |
| Common name | 4-Methylhippuric acid polymorph I |
|---|---|
| Chemical name | 2-[(4-Methylbenzoyl)amino]ethanoic acid |
| Formula | C10 H11 N O3 |
| Calculated formula | C10 H11 N O3 |
| SMILES | OC(=O)CNC(=O)c1ccc(cc1)C |
| Title of publication | Two conformational polymorphs of 4-methylhippuric acid |
| Authors of publication | Guillén, Marilia; Mora, Asiloé J.; Belandria, Lusbely M.; Seijas, Luis E.; Ramírez, Jeans W.; Burgos, José L.; Rincón, Luis; Delgado, Gerzon E. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 6 |
| a | 5.1732 ± 0.0018 Å |
| b | 8.286 ± 0.003 Å |
| c | 22.264 ± 0.008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 954.3 ± 0.6 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0296 |
| Residual factor for significantly intense reflections | 0.027 |
| Weighted residual factors for significantly intense reflections | 0.0692 |
| Weighted residual factors for all reflections included in the refinement | 0.0713 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 259229 (current) | 2020-11-24 | cif/ hkl/ Adding structures of 2108731, 2108732 via cif-deposit CGI script. |
2108731.cif 2108731.hkl |
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