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Information card for entry 7241422
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| Coordinates | 7241422.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Methyl-2-(1-(4-(methylsulfonyl)phenyl)-3-phenyl-1H-pyrazol-5-yl)acetate |
|---|---|
| Formula | C19 H18 N2 O4 S |
| Calculated formula | C19 H18 N2 O4 S |
| SMILES | n1(nc(cc1CC(=O)OC)c1ccccc1)c1ccc(cc1)S(=O)(=O)C |
| Title of publication | Deuteration versus ethylation ‒ strategies to improve the metabolic fate of an 18F-labeled celecoxib derivative |
| Authors of publication | Laube, Markus; Gassner, Cemena; Neuber, Christin; Wodtke, Robert; Ullrich, Martin; Haase-Kohn, Cathleen; Löser, Reik; Köckerling, Martin; Kopka, Klaus; Kniess, Torsten; Hey-Hawkins, Evamarie; Pietzsch, Jens |
| Journal of publication | RSC Advances |
| Year of publication | 2020 |
| Journal volume | 10 |
| Journal issue | 63 |
| Pages of publication | 38601 - 38611 |
| a | 28.442 ± 0.001 Å |
| b | 11.1139 ± 0.0004 Å |
| c | 11.4467 ± 0.0004 Å |
| α | 90° |
| β | 90.78 ± 0.002° |
| γ | 90° |
| Cell volume | 3618 ± 0.2 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.0445 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.1041 |
| Weighted residual factors for all reflections included in the refinement | 0.1124 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 258507 (current) | 2020-10-21 | cif/ Adding structures of 7241422, 7241423 via cif-deposit CGI script. |
7241422.cif |
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Users of the data should acknowledge the original authors of the
structural data.