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Information card for entry 2243214
Preview
| Coordinates | 2243214.cif |
|---|---|
| Structure factors | 2243214.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-(3-Methyl-5-phenoxy-1-phenyl-1<i>H</i>-pyrazol-4-yl)-1-(thiophen-2-yl)prop-2-en-1-one |
|---|---|
| Formula | C23 H18 N2 O2 S |
| Calculated formula | C23 H18 N2 O2 S |
| Title of publication | Two isostructural 3-(5-aryloxy-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)-1-(thiophen-2-yl)prop-2-en-1-ones: disorder and supramolecular assembly |
| Authors of publication | Shaibah, Mohammed A. E.; Yathirajan, Hemmige S.; Manju, Nagaraj; Kalluraya, Balakrishna; Rathore, Ravindranath S.; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 1 |
| Pages of publication | 48 - 52 |
| a | 9.6158 ± 0.0005 Å |
| b | 19.8846 ± 0.0011 Å |
| c | 10.3773 ± 0.0006 Å |
| α | 90° |
| β | 93.712 ± 0.002° |
| γ | 90° |
| Cell volume | 1980.04 ± 0.19 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0809 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.0948 |
| Weighted residual factors for all reflections included in the refinement | 0.1165 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 245307 (current) | 2019-12-18 | cif/ hkl/ Adding structures of 2243214, 2243215 via cif-deposit CGI script. |
2243214.cif 2243214.hkl |
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Users of the data should acknowledge the original authors of the
structural data.