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Information card for entry 2242564
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| Coordinates | 2242564.cif |
|---|---|
| Structure factors | 2242564.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Dimethyl 5-iodoisophthalate |
|---|---|
| Chemical name | 1,3-Dimethyl 1-iodocyclohexa-3,5-diene-1,3-dicarboxylate |
| Formula | C10 H9 I O4 |
| Calculated formula | C10 H9 I O4 |
| SMILES | Ic1cc(cc(c1)C(=O)OC)C(=O)OC |
| Title of publication | Crystal structures of dimethyl 5-iodoisophthalate and dimethyl 5-ethynylisophthalate |
| Authors of publication | Hauptvogel, Ines; Seichter, Wilhelm; Weber, Edwin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 8 |
| Pages of publication | 1093 - 1096 |
| a | 7.7483 ± 0.0002 Å |
| b | 19.3451 ± 0.0006 Å |
| c | 7.2338 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1084.29 ± 0.05 Å3 |
| Cell temperature | 143 ± 2 K |
| Ambient diffraction temperature | 143 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0164 |
| Residual factor for significantly intense reflections | 0.0154 |
| Weighted residual factors for significantly intense reflections | 0.0375 |
| Weighted residual factors for all reflections included in the refinement | 0.0379 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242564.cif 2242564.hkl |
| 209030 | 2018-07-14 | cif/ hkl/ Adding structures of 2242564, 2242565 via cif-deposit CGI script. |
2242564.cif 2242564.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.