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Information card for entry 7232880
Preview
| Coordinates | 7232880.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetic acid 1,2-benzisothiazol-3(2H)-one 1,1-dioxide |
|---|---|
| Formula | C26 H21 Cl N2 O7 S |
| Calculated formula | C26 H21 Cl N2 O7 S |
| Title of publication | Structural investigation and compression of a co-crystal of indomethacin and saccharin |
| Authors of publication | Connor, Lauren E.; Vassileiou, Antony D.; Halbert, Gavin W.; Johnston, Blair F.; Oswald, Iain D. H. |
| Journal of publication | CrystEngComm |
| Year of publication | 2019 |
| Journal volume | 21 |
| Journal issue | 30 |
| Pages of publication | 4465 |
| a | 6.9301 ± 0.0004 Å |
| b | 9.942 ± 0.0007 Å |
| c | 16.514 ± 0.003 Å |
| α | 79.013 ± 0.011° |
| β | 85.441 ± 0.01° |
| γ | 80.339 ± 0.005° |
| Cell volume | 1099.8 ± 0.2 Å3 |
| Cell temperature | 297 K |
| Ambient diffraction temperature | 297 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0953 |
| Residual factor for significantly intense reflections | 0.0591 |
| Weighted residual factors for significantly intense reflections | 0.1257 |
| Weighted residual factors for all reflections included in the refinement | 0.1487 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| 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 |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7232880.cif |
| 223669 | 2019-11-07 | cif/ Updating files of 7232876, 7232877, 7232878, 7232879, 7232880, 7232881, 7232882 Original log message: Adding full bibliography for 7232876--7232882.cif. |
7232880.cif |
| 215853 | 2019-06-12 | cif/ Adding structures of 7232876, 7232877, 7232878, 7232879, 7232880, 7232881, 7232882 via cif-deposit CGI script. |
7232880.cif |
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Users of the data should acknowledge the original authors of the
structural data.