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Information card for entry 2022762
Preview
| Coordinates | 2022762.cif |
|---|---|
| Structure factors | 2022762.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | (<i>E</i>)-4-[(4-Fluorobenzylidene)amino]-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one |
|---|---|
| Formula | C18 H16 F N3 O |
| Calculated formula | C18 H16 F N3 O |
| Title of publication | Syntheses, crystal structures, Hirshfeld surface analyses and energy frameworks of two 4-amino-anti-pyrine Schiff base compounds: (<i>E</i>)-4-{[4-(di-ethyl-amino)-benzyl-idene]amino}-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one and (<i>E</i>)-4-[(4-fluoro-benzyl-idene)amino]-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one. |
| Authors of publication | Shankar, M. G.; Kumaravel, R.; Subashini, A.; Ramamurthi, K.; Kučeráková, Monika; Dušek, Michal; Stoeckli-Evans, Helen |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | Pt 6 |
| Pages of publication | 538 - 544 |
| a | 6.7886 ± 0.0013 Å |
| b | 16.6007 ± 0.0003 Å |
| c | 26.9563 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3037.9 ± 0.6 Å3 |
| Cell temperature | 95 ± 2 K |
| Ambient diffraction temperature | 95 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0613 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.0915 |
| Weighted residual factors for all reflections included in the refinement | 0.1008 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 285052 (current) | 2023-07-06 | cif/ Updating files of 2022761, 2022762 Original log message: Adding full bibliography for 2022761--2022762.cif. |
2022762.cif 2022762.hkl |
| 283740 | 2023-05-13 | cif/ hkl/ Adding structures of 2022761, 2022762 via cif-deposit CGI script. |
2022762.cif 2022762.hkl |
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