Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7241423
Preview
| Coordinates | 7241423.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3-(2-Fluoroethyl)-1-(4-(methylsulfonyl)phenyl)-5-phenyl-1H-pyrazole |
|---|---|
| Formula | C18 H17 F N2 O2 S |
| Calculated formula | C18 H17 F N2 O2 S |
| 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 | 11.2831 ± 0.0003 Å |
| b | 11.9926 ± 0.0003 Å |
| c | 14.2709 ± 0.0004 Å |
| α | 92.663 ± 0.001° |
| β | 105.904 ± 0.001° |
| γ | 115.409 ± 0.001° |
| Cell volume | 1647.31 ± 0.08 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.0491 |
| Residual factor for significantly intense reflections | 0.0391 |
| Weighted residual factors for significantly intense reflections | 0.1069 |
| Weighted residual factors for all reflections included in the refinement | 0.1149 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7241423.cif |
| 258507 | 2020-10-21 | cif/ Adding structures of 7241422, 7241423 via cif-deposit CGI script. |
7241423.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.