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Information card for entry 2233906
Preview
| Coordinates | 2233906.cif |
|---|---|
| Structure factors | 2233906.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1,2-Bis[(3,6,9-trimethyl-3,12-epoxy-3,4,5,5a,6,7,8,8a,9,10,12,12a- dodecahydropyrano[4,3-<i>j</i>][1,2]benzodioxepin-4-yl)oxy]ethane |
|---|---|
| Formula | C32 H50 O10 |
| Calculated formula | C32 H50 O10 |
| SMILES | C[C@@H]1[C@H](OCCO[C@@H]2O[C@H]3O[C@]4(C)CC[C@H]5[C@@]3([C@@H]([C@@H]2C)CC[C@@H]5C)OO4)O[C@@H]2[C@]34[C@@H]1CC[C@@H]([C@H]4CC[C@@](O2)(OO3)C)C |
| Title of publication | 1,2-Bis[(3,6,9-trimethyl-3,12-epoxy-3,4,5,5a,6,7,8,8a,9,10,12,12a-dodecahydropyrano[4,3-<i>j</i>][1,2]benzodioxepin-4-yl)oxy]ethane |
| Authors of publication | Jia, Liwei; Yue, Zhengyu; Lv, Dongying; Gao, Po |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o661 |
| a | 18.033 ± 0.004 Å |
| b | 9.3127 ± 0.0019 Å |
| c | 11.061 ± 0.002 Å |
| α | 90° |
| β | 123.58 ± 0.03° |
| γ | 90° |
| Cell volume | 1547.5 ± 0.8 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0585 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.1075 |
| Weighted residual factors for all reflections included in the refinement | 0.1286 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| 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. |
2233906.cif 2233906.hkl |
| 181261 | 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 2/23/39. |
2233906.cif 2233906.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. |
2233906.cif 2233906.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233906.cif 2233906.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. | 2233906.cif 2233906.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233906.cif 2233906.hkl |
| 51158 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233906 via cif-deposit CGI script. |
2233906.cif |
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Users of the data should acknowledge the original authors of the
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