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Information card for entry 2312541
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| Coordinates | 2312541.cif |
|---|---|
| Structure factors | 2312541.hkl |
| Original IUCr paper | HTML |
| Common name | Etoricoxib–benzoic acid (1/1) |
|---|---|
| Chemical name | 5-Chloro-2-(6-methylpyridin-3-yl)-3-[4-(methylsulfonyl)phenyl]pyridine–\ benzoic acid |
| Formula | C25 H21 Cl N2 O4 S |
| Calculated formula | C25 H21 Cl N2 O4 S |
| Title of publication | Supramolecular interactions in cocrystals of benzoic acid derivatives with selective COX-2 inhibitor etoricoxib. |
| Authors of publication | Ma, Yu Heng; Yang, Kang; Qian, Yan Ling; Hong, Wei Pu; Zhang, Kai Yue; Tao, Zhen Wei; Meng, Hui; Ma, Wen Jing |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | 8 |
| a | 10.792 ± 0.0002 Å |
| b | 18.713 ± 0.0004 Å |
| c | 23.299 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4705.25 ± 0.17 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1591 |
| Residual factor for significantly intense reflections | 0.0681 |
| Weighted residual factors for significantly intense reflections | 0.1426 |
| Weighted residual factors for all reflections included in the refinement | 0.1922 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 293325 (current) | 2024-07-09 | cif/ hkl/ Adding structures of 2312541, 2312542, 2312543 via cif-deposit CGI script. |
2312541.cif 2312541.hkl |
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Users of the data should acknowledge the original authors of the
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