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Information card for entry 2022963
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| Coordinates | 2022963.cif |
|---|---|
| Structure factors | 2022963.hkl |
| Original IUCr paper | HTML |
| Common name | 2-{[5-Amino-1-(4-methylbenzene-1-sulfonyl)-1<i>H</i>-pyrazol-3-yl]oxy}-1-(4-methoxyphenyl)ethan-1-one 1,4-dioxane monosolvate |
|---|---|
| Chemical name | 2-[(5-Amino-1-tosyl-1<i>H</i>-pyrazol-3-yl)oxy]-1-(4-methoxyphenyl)ethan-1-one 1,4-dioxane monosolvate |
| Formula | C23 H27 N3 O7 S |
| Calculated formula | C23 H27 N3 O7 S |
| Title of publication | Crystal structure of 2-[(5-amino-1-tosyl-1<i>H</i>-pyrazol-3-yl)-oxy]-1-(4-meth-oxy-phen-yl)ethan-1-one 1,4-dioxane monosolvate. |
| Authors of publication | Metwally, Nadia H.; Elgemeie, Galal H.; Jones, Peter G. |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | Pt 1 |
| Pages of publication | 29 - 33 |
| a | 8.26968 ± 0.0001 Å |
| b | 12.50096 ± 0.00014 Å |
| c | 12.76743 ± 0.00016 Å |
| α | 116.955 ± 0.0012° |
| β | 104.842 ± 0.001° |
| γ | 91.0281 ± 0.001° |
| Cell volume | 1123.39 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0314 |
| Residual factor for significantly intense reflections | 0.0266 |
| Weighted residual factors for significantly intense reflections | 0.0838 |
| Weighted residual factors for all reflections included in the refinement | 0.0865 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 289682 (current) | 2024-02-05 | cif/ Updating files of 2022963 Original log message: Adding full bibliography for 2022963.cif. |
2022963.cif 2022963.hkl |
| 288432 | 2023-12-20 | cif/ hkl/ Adding structures of 2022963 via cif-deposit CGI script. |
2022963.cif 2022963.hkl |
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Users of the data should acknowledge the original authors of the
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