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Information card for entry 2243383
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| Coordinates | 2243383.cif |
|---|---|
| Structure factors | 2243383.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(2,3-Dihydro-1<i>H</i>-perimidin-2-yl)phenol |
|---|---|
| Formula | C17 H14 N2 O |
| Calculated formula | C17 H14 N2 O |
| SMILES | C1(Nc2c3c(N1)cccc3ccc2)c1c(O)cccc1 |
| Title of publication | Crystal structure, Hirshfeld surface analysis and DFT studies of 2-(2,3-dihydro-1<i>H</i>-perimidin-2-yl)phenol |
| Authors of publication | Daouda, Ballo; Tuo, Nanou Tiéba; Kangah, Niameke Jean-Baptiste; Hökelek, Tuncer; Kodjo, Charles Guillaume; Retailleau, Pascal; Essassi, El Mokhtar |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 6 |
| Pages of publication | 798 - 802 |
| a | 9.071 ± 0.0004 Å |
| b | 12.0526 ± 0.0007 Å |
| c | 24.612 ± 0.0011 Å |
| α | 90° |
| β | 95.999 ± 0.004° |
| γ | 90° |
| Cell volume | 2676.1 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0718 |
| Residual factor for significantly intense reflections | 0.0462 |
| Weighted residual factors for significantly intense reflections | 0.1099 |
| Weighted residual factors for all reflections included in the refinement | 0.1203 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 251807 (current) | 2020-05-06 | cif/ hkl/ Adding structures of 2243383 via cif-deposit CGI script. |
2243383.cif 2243383.hkl |
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Users of the data should acknowledge the original authors of the
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