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Information card for entry 2236284
Preview
| Coordinates | 2236284.cif |
|---|---|
| Structure factors | 2236284.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Tetra-<i>tert</i>-butyl 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 | C32 H44 O10 |
| Calculated formula | C32 H44 O10 |
| SMILES | O=C(C1=C(C(=O)OC(C)(C)C)[C@H]2O[C@@H]1[C@H]1[C@@H]2[C@H]2[C@@H]1[C@H]1O[C@@H]2C(=C1C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OC(C)(C)C |
| Title of publication | Tetra-<i>tert</i>-butyl 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 | o2962 |
| a | 5.8376 ± 0.001 Å |
| b | 9.4895 ± 0.0017 Å |
| c | 14.924 ± 0.003 Å |
| α | 99.926 ± 0.004° |
| β | 98.545 ± 0.004° |
| γ | 100.462 ± 0.004° |
| Cell volume | 786.9 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0481 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.0977 |
| Weighted residual factors for all reflections included in the refinement | 0.1037 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| 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. |
2236284.cif 2236284.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. |
2236284.cif 2236284.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. |
2236284.cif 2236284.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236284.cif 2236284.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. | 2236284.cif 2236284.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. |
2236284.cif 2236284.hkl |
| 69853 | 2012-12-21 | cif/ Adding structures of 2236284 via cif-deposit CGI script. |
2236284.cif |
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Users of the data should acknowledge the original authors of the
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