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Information card for entry 4035174
Preview
| Coordinates | 4035174.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (1R,3S,9S,12S)-5,7,10-trioxatricyclo[7.3.0.0^3,12^]dodecan-11-one |
|---|---|
| Formula | C9 H12 O4 |
| Calculated formula | C9 H12 O4 |
| SMILES | O1C[C@@H]2[C@H]3[C@@H](C2)[C@H](OC3=O)COC1 |
| Title of publication | Intramolecular Photocycloaddition of 2(5 H)-Furanones to Temporarily Tethered Terminal Alkenes as a Stereoselective Source of Enantiomerically Pure Polyfunctionalyzed Cyclobutanes. |
| Authors of publication | Xin, Yangchun; Rodríguez-Santiago, Luís; Sodupe, Mariona; Álvarez-Larena, Angel; Busqué, Félix; Alibés, Ramon |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 6 |
| Pages of publication | 3188 - 3199 |
| a | 8.2534 ± 0.0004 Å |
| b | 8.9301 ± 0.0005 Å |
| c | 11.6896 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 861.57 ± 0.08 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0952 |
| Residual factor for significantly intense reflections | 0.0793 |
| Weighted residual factors for significantly intense reflections | 0.2121 |
| Weighted residual factors for all reflections included in the refinement | 0.2285 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.103 |
| Diffraction radiation wavelength | 0.71075 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. |
4035174.cif |
| 226651 | 2019-11-11 | cif/ Adding structures of 4035174 via cif-deposit CGI script. |
4035174.cif |
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Users of the data should acknowledge the original authors of the
structural data.