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Information card for entry 7242687
Preview
| Coordinates | 7242687.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Clotam, Tolfedine,2-[(3-Chloro-2-methylphenyl)amino]benzoic Acid |
|---|---|
| Chemical name | tolfenamic acid |
| Formula | C14 H12 Cl N O2 |
| Calculated formula | C14 H12 Cl N O2 |
| SMILES | Clc1cccc(Nc2c(C(=O)O)cccc2)c1C |
| Title of publication | The unexpected discovery of the ninth polymorph of tolfenamic acid |
| Authors of publication | Sacchi, Pietro; Reutzel-Edens, Susan M.; Cruz-Cabeza, Aurora J. |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 20 |
| Pages of publication | 3636 - 3647 |
| a | 10.5841 ± 0.0011 Å |
| b | 7.8503 ± 0.0006 Å |
| c | 14.9718 ± 0.0013 Å |
| α | 90° |
| β | 101.399 ± 0.009° |
| γ | 90° |
| Cell volume | 1219.44 ± 0.19 Å3 |
| Cell temperature | 293.3 ± 0.7 K |
| Ambient diffraction temperature | 293.3 ± 0.7 K |
| Number of distinct elements | 5 |
| 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 | 0.1288 |
| Residual factor for significantly intense reflections | 0.0577 |
| Weighted residual factors for significantly intense reflections | 0.0992 |
| Weighted residual factors for all reflections included in the refinement | 0.1247 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 265965 (current) | 2021-06-05 | cif/ Updating files of 7242687 Original log message: Adding full bibliography for 7242687.cif. |
7242687.cif |
| 264348 | 2021-04-21 | cif/ Adding structures of 7242687 via cif-deposit CGI script. |
7242687.cif |
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Users of the data should acknowledge the original authors of the
structural data.