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Information card for entry 1547235
Preview
| Coordinates | 1547235.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H12 O3 |
|---|---|
| Calculated formula | C15 H12 O3 |
| SMILES | O=C1OC(Oc2c1cc1c(c2)cccc1)(C=C)C |
| Title of publication | Palladium-Catalyzed Cyclization of Alkynoic Acids To Form Vinyl Dioxanones Bearing a Quaternary Allylic Carbon. |
| Authors of publication | Ogiwara, Yohei; Sato, Kazuya; Sakai, Norio |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 19 |
| Pages of publication | 5296 - 5299 |
| a | 8.0887 ± 0.0006 Å |
| b | 6.4489 ± 0.0005 Å |
| c | 22.5011 ± 0.0017 Å |
| α | 90° |
| β | 93.799 ± 0.001° |
| γ | 90° |
| Cell volume | 1171.15 ± 0.15 Å3 |
| Cell temperature | 103 K |
| Ambient diffraction temperature | 103 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0444 |
| Residual factor for significantly intense reflections | 0.0425 |
| Weighted residual factors for significantly intense reflections | 0.1119 |
| Weighted residual factors for all reflections included in the refinement | 0.1136 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1547235.cif |
| 202781 | 2017-11-07 | cif/ Updating files of 1547235 Original log message: Adding full bibliography for 1547235.cif. |
1547235.cif |
| 201046 | 2017-09-20 | cif/ Adding structures of 1547235 via cif-deposit CGI script. |
1547235.cif |
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Users of the data should acknowledge the original authors of the
structural data.