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Information card for entry 2022673
Preview
| Coordinates | 2022673.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | Ethyl [1-(2-ethoxy-2-oxoethoxy)-5-methyl-4-oxo-7-phenyl-3,4-dihydropyrido[3,4-<i>d</i>]pyridazin-3-yl]acetate |
|---|---|
| Formula | C18 H17 N3 O4 |
| Calculated formula | C18 H17 N3 O4 |
| SMILES | c1(OCC(=O)OCC)n[nH]c(=O)c2c(C)nc(c3ccccc3)cc12 |
| Title of publication | Structure and cytotoxic properties of 1-hydroxy-5-methyl-7-phenylpyrido[3,4-<i>d</i>]pyridazin-4(3<i>H</i>)-one and its mono- and disubstituted ethyl acetates |
| Authors of publication | Wójcicka, Anna; Becan, Lilianna; Rembiałkowska, Nina; Pyra, Anna; Bryndal, Iwona |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 10 |
| Pages of publication | 559 - 569 |
| a | 17.4344 ± 0.0003 Å |
| b | 13.08 ± 0.0003 Å |
| c | 7.0192 ± 0.0001 Å |
| α | 90° |
| β | 92.315 ± 0.001° |
| γ | 90° |
| Cell volume | 1599.37 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0593 |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for significantly intense reflections | 0.1184 |
| Weighted residual factors for all reflections included in the refinement | 0.1232 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279111 (current) | 2022-11-08 | cif/ Updating files of 2022672, 2022673, 2022674 Original log message: Adding full bibliography for 2022672--2022674.cif. |
2022673.cif |
| 278147 | 2022-09-24 | cif/ hkl/ Adding structures of 2022672, 2022673, 2022674 via cif-deposit CGI script. |
2022673.cif |
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Users of the data should acknowledge the original authors of the
structural data.