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Information card for entry 2240249
Preview
| Coordinates | 2240249.cif |
|---|---|
| Structure factors | 2240249.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2-(2<i>H</i>-1,3-Benzodioxol-5-yl)-7,9-dibromo-8-oxo-1-oxaspiro[4.5]deca-2,6,9-triene-3-carboxylate |
|---|---|
| Formula | C18 H12 Br2 O6 |
| Calculated formula | C18 H12 Br2 O6 |
| SMILES | BrC1=CC2(OC(=C(C2)C(=O)OC)c2cc3OCOc3cc2)C=C(Br)C1=O |
| Title of publication | Crystal structure of methyl 2-(2<i>H</i>-1,3-benzodioxol-5-yl)-7,9-dibromo-8-oxo-1-oxaspiro[4.5]deca-2,6,9-triene-3-carboxylate |
| Authors of publication | Martins, Lucimara Julio; de Simoni, Deborah; Aparicio, Ricardo; Coelho, Fernando |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 12 |
| Pages of publication | o1275 - o1276 |
| a | 8.1929 ± 0.0013 Å |
| b | 8.4811 ± 0.0014 Å |
| c | 12.761 ± 0.002 Å |
| α | 84.485 ± 0.004° |
| β | 80.007 ± 0.005° |
| γ | 78.077 ± 0.004° |
| Cell volume | 852.7 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.023 |
| Residual factor for significantly intense reflections | 0.0181 |
| Weighted residual factors for significantly intense reflections | 0.0455 |
| Weighted residual factors for all reflections included in the refinement | 0.0472 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| 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. |
2240249.cif 2240249.hkl |
| 181902 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/02 |
2240249.cif 2240249.hkl |
| 181322 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/02. |
2240249.cif 2240249.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240249.cif 2240249.hkl |
| 127791 | 2014-11-22 | cif/ hkl/ Adding structures of 2240249 via cif-deposit CGI script. |
2240249.cif 2240249.hkl |
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Users of the data should acknowledge the original authors of the
structural data.