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Information card for entry 7241422
Preview
Coordinates | 7241422.cif |
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Original paper (by DOI) | HTML |
Chemical name | Methyl-2-(1-(4-(methylsulfonyl)phenyl)-3-phenyl-1H-pyrazol-5-yl)acetate |
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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 |
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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.