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Information card for entry 2243014
Preview
| Coordinates | 2243014.cif |
|---|---|
| Structure factors | 2243014.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3,6-Bis(pyridin-2-yl)-4-{[(3a<i>S</i>,5<i>S</i>,5a<i>R</i>,8a<i>R</i>,8b<i>S</i>)-2,2,7,7-tetramethyltetrahydro-5<i>H</i>-bis[1,3]dioxolo[4,5-<i>b</i>:4',5'-<i>d</i>]pyran-5-yl)methoxy]methyl}pyridazine monohydrate |
|---|---|
| Formula | C27 H32 N4 O7 |
| Calculated formula | C27 H32 N4 O7 |
| SMILES | O1[C@@H]([C@@H]2OC(O[C@@H]2[C@H]2OC(O[C@@H]12)(C)C)(C)C)COCc1c(nnc(c1)c1ncccc1)c1ncccc1.O |
| Title of publication | Crystal structure, Hirshfeld surface analysis and corrosion inhibition study of 3,6-bis(pyridin-2-yl)-4-{[(3a<i>S</i>,5<i>S</i>,5a<i>R</i>,8a<i>R</i>,8b<i>S</i>)-2,2,7,7-tetramethyltetrahydro-5<i>H</i>-bis[1,3]dioxolo[4,5-<i>b</i>:4',5'-<i>d</i>]pyran-5-yl)methoxy]methyl}pyridazine monohydrate |
| Authors of publication | Filali, Mouad; Elmsellem, Hicham; Hökelek, Tuncer; El-Ghayoury, Abdelkrim; Stetsiuk, Oleh; El Hadrami, El Mestafa; Ben-Tama, Abdessalam |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 8 |
| Pages of publication | 1169 - 1174 |
| a | 8.8417 ± 0.0003 Å |
| b | 11.3252 ± 0.0003 Å |
| c | 25.7003 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2573.47 ± 0.14 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0527 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.1144 |
| Weighted residual factors for all reflections included in the refinement | 0.1207 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.103 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 217007 (current) | 2019-07-13 | cif/ hkl/ Adding structures of 2243014 via cif-deposit CGI script. |
2243014.cif 2243014.hkl |
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