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Information card for entry 2242679
Preview
| Coordinates | 2242679.cif |
|---|---|
| Structure factors | 2242679.hkl |
| Original IUCr paper | HTML |
| Chemical name | Crystal structure and Hirshfeld surface analysis of dimethyl (3a<i>S</i>,6<i>R</i>,6a<i>S</i>,7<i>S</i>)-2-(2,2,2-trifluoroacetyl)-2,3-dihydro-1<i>H</i>,6<i>H</i>,7<i>H</i>-3a,6:7,9a-diepoxybenzo[<i>de</i>]isoquinoline-3a^1^,6a-dicarboxylate, dimethyl (3a<i>S</i>,6<i>R</i>,6a<i>S</i>,7<i>S</i>)-2-(2,2,2-trifluoroacetyl)-2,3-dihydro-1<i>H</i>,6<i>H</i>,7<i>H</i>-3a,6:7,9a-diepoxybenzo[<i>de</i>]isoquinoline-3a^1^,6a-dicarboxylate |
|---|---|
| Formula | C18 H16 F3 N O7 |
| Calculated formula | C18 H16 F3 N O7 |
| SMILES | C12([C@]34C=C[C@@H](C1([C@H]1C=C[C@]2(CN(C3)C(=O)C(F)(F)F)O1)C(=O)OC)O4)C(=O)OC |
| Title of publication | Crystal structure and Hirshfeld surface analysis of dimethyl (3a<i>S</i>,6<i>R</i>,6a<i>S</i>,7<i>S</i>)-2-(2,2,2-trifluoroacetyl)-2,3-dihydro-1<i>H</i>,6<i>H</i>,7<i>H</i>-3a,6:7,9a-diepoxybenzo[<i>de</i>]isoquinoline-3a^1^,6a-dicarboxylate |
| Authors of publication | Atioğlu, Zeliha; Akkurt, Mehmet; Toze, Flavien A. A.; Dorovatovskii, Pavel V.; Guliyeva, Narmina A.; Panahova, Humay M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 11 |
| Pages of publication | 1599 - 1604 |
| a | 8.7661 ± 0.0002 Å |
| b | 11.2908 ± 0.0003 Å |
| c | 17.5089 ± 0.0004 Å |
| α | 90° |
| β | 96.021 ± 0.001° |
| γ | 90° |
| Cell volume | 1723.41 ± 0.07 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0518 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for significantly intense reflections | 0.0834 |
| Weighted residual factors for all reflections included in the refinement | 0.0908 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211563 (current) | 2018-10-20 | cif/ hkl/ Adding structures of 2242679 via cif-deposit CGI script. |
2242679.cif 2242679.hkl |
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