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Information card for entry 2237299
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| Coordinates | 2237299.cif |
|---|---|
| Structure factors | 2237299.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (6<i>R</i>*,10<i>R</i>*)-Dimethyl 1,4-dioxaspiro[4.5]decane-6,10-dicarboxylate |
|---|---|
| Formula | C12 H18 O6 |
| Calculated formula | C12 H18 O6 |
| SMILES | C12([C@H](CCC[C@@H]2C(=O)OC)C(=O)OC)OCCO1.C12([C@@H](CCC[C@H]2C(=O)OC)C(=O)OC)OCCO1 |
| Title of publication | (6<i>R</i>*,10<i>R</i>*)-Dimethyl 1,4-dioxaspiro[4.5]decane-6,10-dicarboxylate |
| Authors of publication | Jahangiri, Amita; Wendt, Ola F.; Strand, Daniel |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 2 |
| Pages of publication | o265 |
| a | 8.6243 ± 0.0009 Å |
| b | 7.3203 ± 0.0006 Å |
| c | 10.1704 ± 0.0009 Å |
| α | 90° |
| β | 91.719 ± 0.008° |
| γ | 90° |
| Cell volume | 641.79 ± 0.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.056 |
| Residual factor for significantly intense reflections | 0.0471 |
| Weighted residual factors for significantly intense reflections | 0.136 |
| Weighted residual factors for all reflections included in the refinement | 0.1482 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2237299.cif 2237299.hkl |
| 181294 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/72. |
2237299.cif 2237299.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2237299.cif 2237299.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2237299.cif 2237299.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237299.cif 2237299.hkl |
| 75299 | 2013-03-09 | cif/ Adding structures of 2237299 via cif-deposit CGI script. |
2237299.cif |
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Users of the data should acknowledge the original authors of the
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