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Information card for entry 7121289
Preview
| Coordinates | 7121289.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3-(4-fluorophenyl)-4-(4-(methylsulfonyl)phenyl)-5-(trimethylsilyl)isoxazole |
|---|---|
| Formula | C19 H20 F N O3 S Si |
| Calculated formula | C19 H20 F N O3 S Si |
| SMILES | o1nc(c(c1[Si](C)(C)C)c1ccc(cc1)S(=O)(=O)C)c1ccc(cc1)F |
| Title of publication | Novel valdecoxib derivatives by ruthenium(ii)-promoted 1,3-dipolar cycloaddition of nitrile oxides with alkynes - synthesis and COX-2 inhibition activity. |
| Authors of publication | Roscales, Silvia; Bechmann, Nicole; Weiss, Daniel Holger; Köckerling, Martin; Pietzsch, Jens; Kniess, Torsten |
| Journal of publication | MedChemComm |
| Year of publication | 2018 |
| Journal volume | 9 |
| Journal issue | 3 |
| Pages of publication | 534 - 544 |
| a | 7.6192 ± 0.0005 Å |
| b | 10.3601 ± 0.0007 Å |
| c | 13.1271 ± 0.0009 Å |
| α | 102.578 ± 0.004° |
| β | 92.847 ± 0.004° |
| γ | 101.855 ± 0.004° |
| Cell volume | 984.91 ± 0.12 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1649 |
| Residual factor for significantly intense reflections | 0.0577 |
| Weighted residual factors for significantly intense reflections | 0.1078 |
| Weighted residual factors for all reflections included in the refinement | 0.1386 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.947 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7121289.cif |
| 230145 | 2019-11-17 | cif/ Updating files of 7121289, 7121290 Original log message: Adding full bibliography for 7121289--7121290.cif. |
7121289.cif |
| 206419 | 2018-02-14 | cif/ Adding structures of 7121289, 7121290 via cif-deposit CGI script. |
7121289.cif |
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Users of the data should acknowledge the original authors of the
structural data.