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Information card for entry 2236851
Preview
Coordinates | 2236851.cif |
---|---|
Structure factors | 2236851.hkl |
Original IUCr paper | HTML |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2236851.html
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