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Information card for entry 2236283
Preview
| Coordinates | 2236283.cif |
|---|---|
| Structure factors | 2236283.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Tetramethyl 1,4-dimethyl-13,14-dioxapentacyclo[8.2.1.1^4,7^.0^2,9^.0^3,8^]tetradeca- 5,11-diene-5,6,11,12-tetracarboxylate |
|---|---|
| Formula | C22 H24 O10 |
| Calculated formula | C22 H24 O10 |
| SMILES | COC(C1[C@@H]2O[C@](C=1C(OC)=O)([C@@H]1[C@H]2[C@H]2[C@@H]3C(C(=O)OC)=C([C@]([C@@H]12)(O3)C)C(OC)=O)C)=O.COC(C1[C@H]2O[C@@](C=1C(OC)=O)([C@H]1[C@@H]2[C@@H]2[C@H]3C(C(=O)OC)=C([C@@]([C@H]12)(O3)C)C(OC)=O)C)=O |
| Title of publication | Tetramethyl 1,4-dimethyl-13,14-dioxapentacyclo[8.2.1.1^4,7^.0^2,9^.0^3,8^]tetradeca-5,11-diene-5,6,11,12-tetracarboxylate |
| Authors of publication | Lough, Alan J.; Jack, Kelsey; Tam, William |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | o2961 |
| a | 11.517 ± 0.0014 Å |
| b | 13.9586 ± 0.0015 Å |
| c | 26.413 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4246.2 ± 0.8 Å3 |
| Cell temperature | 147 ± 2 K |
| Ambient diffraction temperature | 147 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0799 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.0854 |
| Weighted residual factors for all reflections included in the refinement | 0.0957 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.895 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2236283.cif 2236283.hkl |
| 181284 | 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 2/23/62. |
2236283.cif 2236283.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. |
2236283.cif 2236283.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236283.cif 2236283.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. | 2236283.cif 2236283.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236283.cif 2236283.hkl |
| 69852 | 2012-12-21 | cif/ Adding structures of 2236283 via cif-deposit CGI script. |
2236283.cif |
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Users of the data should acknowledge the original authors of the
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