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Information card for entry 2243729
Preview
| Coordinates | 2243729.cif |
|---|---|
| Structure factors | 2243729.hkl |
| Original IUCr paper | HTML |
| Chemical name | Sodium 2-[1-methyl-5-(4-methylbenzoyl)-1<i>H</i>-pyrrol-2-yl]acetate dihydrate |
|---|---|
| Formula | C30 H36 N2 Na2 O10 |
| Calculated formula | C30 H36 N2 Na2 O10 |
| Title of publication | Crystal structure of the non-steroidal anti-inflammatory drug (NSAID) tolmetin sodium |
| Authors of publication | Konovalova, Irina S.; Kovalenko, Sergiy M.; Kravchenko, Dmitry V.; Chuev, Vladimir P. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 2 |
| Pages of publication | 134 - 137 |
| a | 8.5404 ± 0.0008 Å |
| b | 9.0144 ± 0.0009 Å |
| c | 21.6217 ± 0.0019 Å |
| α | 92.922 ± 0.008° |
| β | 98.873 ± 0.007° |
| γ | 113.038 ± 0.009° |
| Cell volume | 1502.1 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293.15 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0984 |
| Residual factor for significantly intense reflections | 0.0638 |
| Weighted residual factors for significantly intense reflections | 0.161 |
| Weighted residual factors for all reflections included in the refinement | 0.191 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 261084 (current) | 2021-01-20 | cif/ hkl/ Adding structures of 2243729 via cif-deposit CGI script. |
2243729.cif 2243729.hkl |
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Users of the data should acknowledge the original authors of the
structural data.