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Information card for entry 2243932
Preview
| Coordinates | 2243932.cif |
|---|---|
| Structure factors | 2243932.hkl |
| Original IUCr paper | HTML |
| Chemical name | (3a<i>SR</i>,6<i>RS</i>,6a<i>SR</i>,7<i>RS</i>,11b<i>SR</i>,11c<i>RS</i>)-2,2-Dibenzyl-2,3,6a,11c-tetrahydro-1<i>H</i>,6<i>H</i>,7<i>H</i>-3a,6:7,11b-diepoxydibenzo[<i>de</i>,<i>h</i>]isoquinolin-2-ium trifluoromethanesulfonate |
|---|---|
| Formula | C31 H28 F3 N O5 S |
| Calculated formula | C31 H28 F3 N O5 S |
| SMILES | C1[C@@]23c4c([C@@H]([C@@H]5[C@H]6C=C[C@@](C[N+]1(Cc1ccccc1)Cc1ccccc1)([C@H]25)O6)O3)cccc4.C(F)(F)(F)S(=O)(=O)[O-].C1[C@]23c4c([C@H]([C@H]5[C@@H]6C=C[C@](C[N+]1(Cc1ccccc1)Cc1ccccc1)([C@@H]25)O6)O3)cccc4.C(F)(F)(F)S(=O)(=O)[O-] |
| Title of publication | Crystal structure and Hirshfeld surface analysis of (3a<i>SR</i>,6<i>RS</i>,6a<i>SR</i>,7<i>RS</i>,11b<i>SR</i>,11c<i>RS</i>)-2,2-dibenzyl-2,3,6a,11c-tetrahydro-1<i>H</i>,6<i>H</i>,7<i>H</i>-3a,6:7,11b-diepoxydibenzo[<i>de</i>,<i>h</i>]isoquinolin-2-ium trifluoromethanesulfonate |
| Authors of publication | Atioğlu, Zeliha; Akkurt, Mehmet; Mammadova, Gunay Z.; Mlowe, Sixberth |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 11 |
| a | 11.1507 ± 0.0009 Å |
| b | 18.4653 ± 0.0015 Å |
| c | 12.8519 ± 0.001 Å |
| α | 90° |
| β | 91.786 ± 0.004° |
| γ | 90° |
| Cell volume | 2644.9 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0559 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for significantly intense reflections | 0.0992 |
| Weighted residual factors for all reflections included in the refinement | 0.109 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 269935 (current) | 2021-10-14 | cif/ hkl/ Adding structures of 2243932 via cif-deposit CGI script. |
2243932.cif 2243932.hkl |
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