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Information card for entry 2243338
Preview
| Coordinates | 2243338.cif |
|---|---|
| Structure factors | 2243338.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(2,3-Dihydro-1<i>H</i>-perimidin-2-yl)-6-methoxyphenol |
|---|---|
| Formula | C18 H16 N2 O2 |
| Calculated formula | C18 H16 N2 O2 |
| SMILES | Oc1c(C2Nc3c4c(N2)cccc4ccc3)cccc1OC |
| Title of publication | Crystal structure, Hirshfeld surface analysis and interaction energy and DFT studies of 2-(2,3-dihydro-1<i>H</i>-perimidin-2-yl)-6-methoxyphenol |
| Authors of publication | Daouda, Ballo; Tuo, Nanou Tiéba; Hökelek, Tuncer; Niameke Jean-Baptiste, Kangah; Charles Guillaume, Kodjo; Claude, Kablan Ahmont Landry; Essassi, El Mokhtar |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 5 |
| Pages of publication | 605 - 610 |
| a | 12.7245 ± 0.0007 Å |
| b | 9.5887 ± 0.0006 Å |
| c | 23.7276 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2895 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0631 |
| Residual factor for significantly intense reflections | 0.0449 |
| Weighted residual factors for significantly intense reflections | 0.1105 |
| Weighted residual factors for all reflections included in the refinement | 0.1182 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| 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 |
|---|---|---|---|
| 250122 (current) | 2020-04-04 | cif/ hkl/ Adding structures of 2243338 via cif-deposit CGI script. |
2243338.cif 2243338.hkl |
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Users of the data should acknowledge the original authors of the
structural data.