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Information card for entry 2022985
Preview
| Coordinates | 2022985.cif |
|---|---|
| Structure factors | 2022985.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diethyl (3a<i>S</i>,3a1<i>R</i>,4<i>S</i>,5<i>S</i>,6<i>R</i>,6a<i>S</i>,7<i>R</i>,9a<i>S</i>)-3a1,5,6,6a-tetrahydro-1<i>H</i>,3<i>H</i>,4<i>H</i>,7<i>H</i>-3a,6:7,9a-diepoxybenzo[<i>de</i>]isochromene-4,5-dicarboxylate |
|---|---|
| Formula | C18 H22 O7 |
| Calculated formula | C18 H22 O7 |
| SMILES | O1C[C@@]23O[C@@H]([C@@H]4[C@H]2[C@@]2(O[C@H]4[C@H]([C@@H]2C(=O)OCC)C(=O)OCC)C1)C=C3.O1C[C@]23O[C@H]([C@H]4[C@@H]2[C@]2(O[C@@H]4[C@@H]([C@H]2C(=O)OCC)C(=O)OCC)C1)C=C3 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of dieth-yl (3a<i>S</i>,3<i>a</i>1<i>R</i>,4<i>S</i>,5<i>S</i>,6<i>R</i>,6a<i>S</i>,7<i>R</i>,9a<i>S</i>)-3a1,5,6,6a-tetra-hydro-1<i>H</i>,3<i>H</i>,4<i>H</i>,7<i>H</i>-3a,6:7,9a-di-epoxy-benzo[<i>de</i>]isochromene-4,5-di-carboxyl-ate. |
| Authors of publication | Sadikhova, Nurlana D.; Atioğlu, Zeliha; Guliyeva, Narmina A.; Podrezova, Alexandra G.; Nikitina, Eugeniya V.; Akkurt, Mehmet; Bhattarai, Ajaya |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | Pt 1 |
| Pages of publication | 83 - 87 |
| a | 7.1566 ± 0.0004 Å |
| b | 14.1907 ± 0.0009 Å |
| c | 16.2737 ± 0.001 Å |
| α | 90° |
| β | 91.329 ± 0.002° |
| γ | 90° |
| Cell volume | 1652.27 ± 0.17 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0709 |
| Residual factor for significantly intense reflections | 0.0459 |
| Weighted residual factors for significantly intense reflections | 0.104 |
| Weighted residual factors for all reflections included in the refinement | 0.1185 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 289687 (current) | 2024-02-05 | cif/ Updating files of 2022985 Original log message: Adding full bibliography for 2022985.cif. |
2022985.cif 2022985.hkl |
| 288523 | 2023-12-23 | cif/ hkl/ Adding structures of 2022985 via cif-deposit CGI script. |
2022985.cif 2022985.hkl |
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