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Information card for entry 2242209
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| Coordinates | 2242209.cif |
|---|---|
| Structure factors | 2242209.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Methyl-6-[(propynyloxy)methyl]-1,4-dioxane-2,5-dione |
|---|---|
| Formula | C9 H10 O5 |
| Calculated formula | C9 H10 O5 |
| SMILES | O1C(=O)[C@@H](OC(=O)[C@H]1C)COCC#C.O1C(=O)[C@H](OC(=O)[C@@H]1C)COCC#C |
| Title of publication | Synthesis and characterization of 3-methyl-6-[(propynyloxy)methyl]-1,4-dioxane-2,5-dione |
| Authors of publication | Elkin, Igor; Maris, Thierry; Hildgen, Patrice |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 7 |
| Pages of publication | 1044 - 1047 |
| a | 6.9774 ± 0.0005 Å |
| b | 6.8273 ± 0.0005 Å |
| c | 19.4895 ± 0.0014 Å |
| α | 90° |
| β | 95.804 ± 0.003° |
| γ | 90° |
| Cell volume | 923.66 ± 0.12 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0773 |
| Residual factor for significantly intense reflections | 0.063 |
| Weighted residual factors for significantly intense reflections | 0.168 |
| Weighted residual factors for all reflections included in the refinement | 0.1831 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199175 (current) | 2017-07-25 | cif/ hkl/ Adding structures of 2242209 via cif-deposit CGI script. |
2242209.cif 2242209.hkl |
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Users of the data should acknowledge the original authors of the
structural data.