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Information card for entry 2244197
Preview
| Coordinates | 2244197.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 4,5-Dimethyl-1,3-dioxol-2-one |
|---|---|
| Formula | C5 H6 O3 |
| Calculated formula | C5 H6 O3 |
| SMILES | C1(=O)OC(=C(C)O1)C |
| Title of publication | Crystal structure of 4,5-dimethyl-1,3-dioxol-2-one |
| Authors of publication | Chandrasekaran, Chandru P.; Donahue, James P. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 11 |
| a | 3.8283 ± 0.001 Å |
| b | 10.972 ± 0.002 Å |
| c | 6.1096 ± 0.001 Å |
| α | 90° |
| β | 93.523 ± 0.002° |
| γ | 90° |
| Cell volume | 256.14 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 11 |
| Hermann-Mauguin space group symbol | P 1 21/m 1 |
| Hall space group symbol | -P 2yb |
| Residual factor for all reflections | 0.0307 |
| Residual factor for significantly intense reflections | 0.0299 |
| Weighted residual factors for significantly intense reflections | 0.0762 |
| Weighted residual factors for all reflections included in the refinement | 0.0771 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 278545 (current) | 2022-10-12 | cif/ Adding structures of 2244197 via cif-deposit CGI script. |
2244197.cif |
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Users of the data should acknowledge the original authors of the
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