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Information card for entry 7224394
Preview
| Coordinates | 7224394.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | etoricoxib-suberic acid cocrystal |
|---|---|
| Chemical name | 5-Chloro-6-methyl-3-[4-(methylsulfonyl)phenyl]-2,3-bipyridine-octanedioic acid |
| Formula | C26 H29 Cl N2 O6 S |
| Calculated formula | C26 H29 Cl N2 O6 S |
| SMILES | S(=O)(=O)(c1ccc(c2c(ncc(Cl)c2)c2cnc(cc2)C)cc1)C.OC(=O)CCCCCCC(=O)O |
| Title of publication | Can we exchange water in a hydrate structure: a case study of etoricoxib |
| Authors of publication | Mittapalli, Sudhir; Bolla, Geetha; Perumalla, Sravankumar; Nangia, Ashwini |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 16 |
| Pages of publication | 2825 |
| a | 9.0238 ± 0.0003 Å |
| b | 10.1284 ± 0.0005 Å |
| c | 14.8544 ± 0.0009 Å |
| α | 82.766 ± 0.005° |
| β | 77.64 ± 0.004° |
| γ | 85.386 ± 0.004° |
| Cell volume | 1313.61 ± 0.11 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 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 | 0.0498 |
| Residual factor for significantly intense reflections | 0.0424 |
| Weighted residual factors for significantly intense reflections | 0.1154 |
| Weighted residual factors for all reflections included in the refinement | 0.1219 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7224394.cif |
| 182654 | 2016-05-06 | cif/ Updating files of 7224391, 7224392, 7224393, 7224394, 7224395 Original log message: Adding full bibliography for 7224391--7224395.cif. |
7224394.cif |
| 176990 | 2016-02-26 | cif/ Adding structures of 7224391, 7224392, 7224393, 7224394, 7224395 via cif-deposit CGI script. |
7224394.cif |
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Users of the data should acknowledge the original authors of the
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