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Information card for entry 2108732
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| Coordinates | 2108732.cif |
|---|---|
| Structure factors | 2108732.hkl |
| Original paper (by DOI) | HTML |
| Common name | 4-Methylhippuric acid polymorph II |
|---|---|
| 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 | 9.59 ± 0.003 Å |
| b | 8.67 ± 0.003 Å |
| c | 23.811 ± 0.007 Å |
| α | 90° |
| β | 94.364 ± 0.01° |
| γ | 90° |
| Cell volume | 1974 ± 1.1 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.1086 |
| Residual factor for significantly intense reflections | 0.0486 |
| Weighted residual factors for significantly intense reflections | 0.0988 |
| Weighted residual factors for all reflections included in the refinement | 0.1217 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| 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. |
2108732.cif 2108732.hkl |
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