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Information card for entry 2244231
Preview
| Coordinates | 2244231.cif |
|---|---|
| Structure factors | 2244231.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-(3-Hydroxyphenyl)-1-(1<i>H</i>-pyrrol-2-yl)prop-2-en-1-one hemihydrate |
|---|---|
| Formula | C26 H24 N2 O5 |
| Calculated formula | C26 H24 N2 O5 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of 3-(3-hy-droxy-phen-yl)-1-(1<i>H</i>-pyrrol-2-yl)prop-2-en-1-one hemihydrate. |
| Authors of publication | Ismail, Ahmad Zaidi; Gunasekharan, Mohanapriya; Karunakaran, Thiruventhan; Mohd Faudzi, Siti Munirah |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | Pt 4 |
| Pages of publication | 287 - 291 |
| a | 11.9096 ± 0.0001 Å |
| b | 5.5836 ± 0.0001 Å |
| c | 16.8121 ± 0.0002 Å |
| α | 90° |
| β | 105.356 ± 0.001° |
| γ | 90° |
| Cell volume | 1078.07 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.0364 |
| Residual factor for significantly intense reflections | 0.0344 |
| Weighted residual factors for significantly intense reflections | 0.0926 |
| Weighted residual factors for all reflections included in the refinement | 0.0947 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 283592 (current) | 2023-05-06 | cif/ Updating files of 2244231 Original log message: Adding full bibliography for 2244231.cif. |
2244231.cif 2244231.hkl |
| 281864 | 2023-03-14 | cif/ hkl/ Adding structures of 2244231 via cif-deposit CGI script. |
2244231.cif 2244231.hkl |
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Users of the data should acknowledge the original authors of the
structural data.