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Information card for entry 2023287
Preview
| Coordinates | 2023287.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | (1<i>S</i>,2<i>R</i>,3<i>S</i>,4<i>R</i>)-5-(But-3-en-1-ynyl)-1,2-dihydroxy-3,4-isopropylidenedioxocycle-5-hexene |
|---|---|
| Chemical name | (3a<i>S</i>,4<i>R</i>,5<i>S</i>,7a<i>R</i>)-7-(But-3-en-1-yn-1-yl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-2<i>H</i>-1,3-benzodioxole-4,5-diol |
| Formula | C13 H16 O4 |
| Calculated formula | C13 H16 O4 |
| SMILES | [C@H]1([C@@H](O)C=C([C@H]2OC(O[C@@H]12)(C)C)C#CC=C)O |
| Title of publication | Synthesis, crystal structure and absolute configuration of (3aS,4R,5S,7aR)-7-(but-3-en-1-yn-1-yl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-2H-1,3-benzodioxole-4,5-diol |
| Authors of publication | Peixoto de Abreu Lima, Alejandro; Pandolfi, Enrique; Schapiro, Valeria; Suescun, Leopoldo |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | 11 |
| Pages of publication | 1165 - 1169 |
| a | 17.4126 ± 0.0013 Å |
| b | 5.0996 ± 0.0004 Å |
| c | 14.9856 ± 0.0011 Å |
| α | 90° |
| β | 109.652 ± 0.002° |
| γ | 90° |
| Cell volume | 1253.17 ± 0.16 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0908 |
| Residual factor for significantly intense reflections | 0.0804 |
| Weighted residual factors for significantly intense reflections | 0.2344 |
| Weighted residual factors for all reflections included in the refinement | 0.2483 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.128 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 296788 (current) | 2024-12-07 | cif/ Updating files of 2023287 Original log message: Adding full bibliography for 2023287.cif. |
2023287.cif |
| 295463 | 2024-10-12 | cif/ Adding structures of 2023287 via cif-deposit CGI script. |
2023287.cif |
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