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Information card for entry 2236851
Preview
| Coordinates | 2236851.cif |
|---|---|
| Structure factors | 2236851.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (2a<i>R</i>*,5<i>S</i>*,6a<i>S</i>*,8a<i>S</i>*,<i>E</i>)-Ethyl 5-hydroxy-7,7,8a-trimethyl-8-oxo-2,2a,6,6a,7,8,8a,8b-octahydro-1<i>H</i>- pentaleno[1,6-<i>bc</i>]oxepine-4-carboxylate |
|---|---|
| Formula | C17 H24 O5 |
| Calculated formula | C17 H24 O5 |
| SMILES | O=C1C([C@@H]2[C@H]3[C@@]1(CC[C@H]3OC(=C(O)C2)C(=O)OCC)C)(C)C.O=C1C([C@H]2[C@@H]3[C@]1(CC[C@@H]3OC(=C(O)C2)C(=O)OCC)C)(C)C |
| Title of publication | (2a<i>R</i>*,5<i>S</i>*,6a<i>S</i>*,8a<i>S</i>*,<i>E</i>)-Ethyl 5-hydroxy-7,7,8a-trimethyl-8-oxo-2,2a,6,6a,7,8,8a,8b-octahydro-1<i>H</i>-pentaleno[1,6-<i>bc</i>]oxepine-4-carboxylate |
| Authors of publication | Mehta, Goverdhan; Kumar, C. S. Ananda; Sen, Saikat |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o3392 - o3393 |
| a | 8.447 ± 0.005 Å |
| b | 18.454 ± 0.014 Å |
| c | 21.735 ± 0.015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3388 ± 4 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 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 | 0.1432 |
| Residual factor for significantly intense reflections | 0.0532 |
| Weighted residual factors for significantly intense reflections | 0.1218 |
| Weighted residual factors for all reflections included in the refinement | 0.1485 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.885 |
| 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. |
2236851.cif 2236851.hkl |
| 181290 | 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 2/23/68. |
2236851.cif 2236851.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. |
2236851.cif 2236851.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236851.cif 2236851.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. | 2236851.cif 2236851.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. |
2236851.cif 2236851.hkl |
| 71104 | 2013-01-18 | cif/ Adding structures of 2236851 via cif-deposit CGI script. |
2236851.cif |
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