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Information card for entry 2243745
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| Coordinates | 2243745.cif |
|---|---|
| Structure factors | 2243745.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>trans</i>-3,7,9,9-Tetramethyl-10-(prop-2-yn-1-yl)-1,2,3,4,4a,9,9a,10-octahydroacridine |
|---|---|
| Formula | C20 H27 N |
| Calculated formula | C20 H27 N |
| SMILES | N1([C@H]2C[C@H](CC[C@@H]2C(c2c1ccc(c2)C)(C)C)C)CC#C |
| Title of publication | Synthesis, crystal structure, Hirshfeld surface analysis and energy framework calculations of <i>trans</i>-3,7,9,9-tetramethyl-10-(prop-2-yn-1-yl)-1,2,3,4,4a,9,9a,10-octahydroacridine |
| Authors of publication | Acelas, Mauricio; Dugarte-Dugarte, Analio; Romero Bohórquez, Arnold R.; Henao, José Antonio; Delgado, José Miguel; Díaz de Delgado, Graciela |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 3 |
| Pages of publication | 226 - 232 |
| a | 10.05103 ± 0.00009 Å |
| b | 10.62943 ± 0.00011 Å |
| c | 15.64759 ± 0.00016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1671.74 ± 0.03 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0395 |
| Residual factor for significantly intense reflections | 0.0391 |
| Weighted residual factors for significantly intense reflections | 0.1063 |
| Weighted residual factors for all reflections included in the refinement | 0.1065 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.108 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 261820 (current) | 2021-02-06 | cif/ hkl/ Adding structures of 2243745 via cif-deposit CGI script. |
2243745.cif 2243745.hkl |
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