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Information card for entry 4032661
Preview
| Coordinates | 4032661.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H16 O3 |
|---|---|
| Calculated formula | C13 H16 O3 |
| SMILES | O=C1O[C@@H]2C(=O)[C@@]3([C@H]([C@H]1[C@H]2C=C3)C(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 | 7.27015 ± 0.00005 Å |
| b | 11.05109 ± 0.00008 Å |
| c | 13.78627 ± 0.00009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1107.63 ± 0.013 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0224 |
| Residual factor for significantly intense reflections | 0.0221 |
| Weighted residual factors for all reflections | 0.0572 |
| Weighted residual factors for significantly intense reflections | 0.057 |
| Weighted residual factors for all reflections included in the refinement | 0.0572 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
4032661.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. |
4032661.cif |
| 198862 | 2017-07-21 | cif/ Adding structures of 4032657, 4032658, 4032659, 4032660, 4032661, 4032662, 4032663, 4032664, 4032665 via cif-deposit CGI script. |
4032661.cif |
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Users of the data should acknowledge the original authors of the
structural data.