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Information card for entry 4032662
Preview
| Coordinates | 4032662.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H16 O3 |
|---|---|
| Calculated formula | C13 H16 O3 |
| SMILES | O=C1[C@H]2[C@@H]([C@@H]3[C@]([C@H]1OC3=O)(C)C=C2)C(C)C |
| Title of publication | Studies on the Photochemical Rearrangements of Enantiomerically Pure, Polysubstituted, and Variously Annulated Bicyclo[2.2.2]octenones. |
| Authors of publication | Yan, Qiao; Bolte, Benoit; Bai, Yuhua; Banwell, Martin G.; Willis, Anthony C.; Carr, Paul D. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2017 |
| Journal volume | 82 |
| Journal issue | 15 |
| Pages of publication | 8008 - 8022 |
| a | 7.2003 ± 0.0002 Å |
| b | 8.4682 ± 0.0002 Å |
| c | 9.4258 ± 0.0003 Å |
| α | 90° |
| β | 91.1279 ± 0.0017° |
| γ | 90° |
| Cell volume | 574.61 ± 0.03 Å3 |
| Cell temperature | 200 K |
| Ambient diffraction temperature | 200 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0509 |
| Residual factor for significantly intense reflections | 0.0478 |
| Weighted residual factors for all reflections | 0.1564 |
| Weighted residual factors for significantly intense reflections | 0.1524 |
| Weighted residual factors for all reflections included in the refinement | 0.1564 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0289 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4032662.cif |
| 200700 | 2017-09-12 | cif/ Updating files of 4032648, 4032649, 4032650, 4032651, 4032652, 4032653, 4032654, 4032655, 4032656, 4032657, 4032658, 4032659, 4032660, 4032661, 4032662, 4032663, 4032664, 4032665 Original log message: Adding full bibliography for 4032648--4032665.cif. |
4032662.cif |
| 198862 | 2017-07-21 | cif/ Adding structures of 4032657, 4032658, 4032659, 4032660, 4032661, 4032662, 4032663, 4032664, 4032665 via cif-deposit CGI script. |
4032662.cif |
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Users of the data should acknowledge the original authors of the
structural data.