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Information card for entry 1572415
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| Coordinates | 1572415.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | indomethacin |
|---|---|
| Chemical name | [1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetic acid |
| Formula | C19 H16 Cl N O4 |
| Calculated formula | C19 H16 Cl N O4 |
| Title of publication | From formulation to structure: 3D electron diffraction for the structure solution of a new indomethacin polymorph from an amorphous solid dispersion. |
| Authors of publication | Leung, Helen W.; Copley, Royston C. B.; Lampronti, Giulio I.; Day, Sarah J.; Saunders, Lucy K.; Johnstone, Duncan N.; Midgley, Paul A. |
| Journal of publication | IUCrJ |
| Year of publication | 2024 |
| Journal volume | 11 |
| Journal issue | 5 |
| a | 43.7 ± 0.12 Å |
| b | 5.19 ± 0.07 Å |
| c | 33.43 ± 0.07 Å |
| α | 90° |
| β | 100.73 ± 0.09° |
| γ | 90° |
| Cell volume | 7449 ± 10 Å3 |
| Cell temperature | 87 ± 2 K |
| Ambient diffraction temperature | 87 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.3254 |
| Residual factor for significantly intense reflections | 0.2822 |
| Weighted residual factors for significantly intense reflections | 0.6107 |
| Weighted residual factors for all reflections included in the refinement | 0.6347 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.165 |
| Diffraction radiation wavelength | 0.0197 Å |
| Diffraction radiation type | electron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 294272 (current) | 2024-08-29 | cif/ Adding structures of 1572415 via cif-deposit CGI script. |
1572415.cif |
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