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Information card for entry 2243225
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| Coordinates | 2243225.cif |
|---|---|
| Structure factors | 2243225.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,2,5-Trimethyl-1,3-dioxane-5-carboxylic anhydride |
|---|---|
| Formula | C16 H26 O7 |
| Calculated formula | C16 H26 O7 |
| SMILES | O(C(=O)C1(COC(OC1)(C)C)C)C(=O)C1(COC(OC1)(C)C)C |
| Title of publication | Syntheses and crystal structures of 2,2,5-trimethyl-1,3-dioxane-5-carboxylic acid and 2,2,5-trimethyl-1,3-dioxane-5-carboxylic anhydride |
| Authors of publication | Giesen, Joseph A.; Grayson, Scott M.; Mague, Joel T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 1 |
| Pages of publication | 86 - 90 |
| a | 10.355 ± 0.004 Å |
| b | 11.928 ± 0.005 Å |
| c | 14.496 ± 0.006 Å |
| α | 73.128 ± 0.005° |
| β | 84.9 ± 0.005° |
| γ | 89.499 ± 0.006° |
| Cell volume | 1706.3 ± 1.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.046 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.1031 |
| Weighted residual factors for all reflections included in the refinement | 0.1088 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 245479 (current) | 2019-12-21 | cif/ hkl/ Adding structures of 2243224, 2243225 via cif-deposit CGI script. |
2243225.cif 2243225.hkl |
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Users of the data should acknowledge the original authors of the
structural data.