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Information card for entry 7240339
Preview
| Coordinates | 7240339.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 4-{[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]sulfanyl}phenol |
|---|---|
| Formula | C12 H14 N2 O S |
| Calculated formula | C12 H14 N2 O S |
| SMILES | S(c1ccc(O)cc1)Cc1c([nH]nc1C)C |
| Title of publication | Synthesis of new N,N′-Pd(Pt) complexes based on sulfanyl pyrazoles, and investigation of their in vitro anticancer activity |
| Authors of publication | Akhmetova, Vnira R.; Akhmadiev, Nail S.; Abdullin, Marat F.; Dzhemileva, Lilya U.; D'yakonov, Vladimir A. |
| Journal of publication | RSC Advances |
| Year of publication | 2020 |
| Journal volume | 10 |
| Journal issue | 26 |
| Pages of publication | 15116 - 15123 |
| a | 19.1997 ± 0.0011 Å |
| b | 7.7319 ± 0.0004 Å |
| c | 16.5888 ± 0.001 Å |
| α | 90° |
| β | 95.914 ± 0.005° |
| γ | 90° |
| Cell volume | 2449.5 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0644 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.118 |
| Weighted residual factors for all reflections included in the refinement | 0.1323 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
7240339.cif |
| 258035 | 2020-10-06 | cif/ Updating files of 7240339 Original log message: Adding full bibliography for 7240339.cif. |
7240339.cif |
| 250917 | 2020-04-18 | cif/ Adding structures of 7240339 via cif-deposit CGI script. |
7240339.cif |
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Users of the data should acknowledge the original authors of the
structural data.