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Information card for entry 2023420
Preview
| Coordinates | 2023420.cif |
|---|---|
| Structure factors | 2023420.hkl |
| Original IUCr paper | HTML |
| Chemical name | 7-(4-Chlorophenyl)-1-hydroxy-5-methylpyrido[3,4-<i>d</i>]pyridazin-4(3<i>H</i>)-one dimethyl sulfoxide monosolvate |
|---|---|
| Formula | C16 H16 Cl N3 O3 S |
| Calculated formula | C16 H16 Cl N3 O3 S |
| Title of publication | 7-(4-Chlorophenyl)-1-hydroxy-5-methylpyrido[3,4-d]pyridazin-4(3H)-one: synthesis, solvatomorphism, in vitro anti-inflammatory and cytotoxic activity studies and in silico analysis. |
| Authors of publication | Wójcicka, Anna; Bryndal, Iwona; Krupińska, Magdalena; Wolska, Aleksandra; Milewski, Jakub; Pyra, Anna; Becan, Lilianna; Mączyński, Marcin; Matera-Witkiewicz, Agnieszka |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2025 |
| Journal volume | 81 |
| Journal issue | Pt 4 |
| Pages of publication | 198 - 211 |
| a | 6.555 ± 0.002 Å |
| b | 10.14 ± 0.003 Å |
| c | 12.403 ± 0.004 Å |
| α | 83.15 ± 0.03° |
| β | 89.65 ± 0.03° |
| γ | 88.82 ± 0.03° |
| Cell volume | 818.3 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0475 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for significantly intense reflections | 0.1248 |
| Weighted residual factors for all reflections included in the refinement | 0.127 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 299513 (current) | 2025-05-03 | cif/ Updating files of 2023420, 2023421 Original log message: Adding full bibliography for 2023420--2023421.cif. |
2023420.cif 2023420.hkl |
| 298400 | 2025-03-12 | cif/ hkl/ Adding structures of 2023420, 2023421 via cif-deposit CGI script. |
2023420.cif 2023420.hkl |
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Users of the data should acknowledge the original authors of the
structural data.