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Information card for entry 1547400
Preview
| Coordinates | 1547400.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H20 O4 |
|---|---|
| Calculated formula | C15 H20 O4 |
| SMILES | O=C1[C@@]2(C(=CC=C([C@]2(O)CCC1)C(=O)OCC)C)C.O=C1[C@]2(C(=CC=C([C@@]2(O)CCC1)C(=O)OCC)C)C |
| Title of publication | Construction of Complex 1,3-Cyclohexadienes via Phosphine-Catalyzed (4 + 2) Annulations of δ-Acetoxy Allenoates and Ketones. |
| Authors of publication | Zhang, Yuwen; Tong, Xiaofeng |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 19 |
| Pages of publication | 5462 - 5465 |
| a | 7.3638 ± 0.0016 Å |
| b | 8.8975 ± 0.0019 Å |
| c | 11.801 ± 0.003 Å |
| α | 68.539 ± 0.004° |
| β | 84.494 ± 0.004° |
| γ | 78.362 ± 0.004° |
| Cell volume | 704.6 ± 0.3 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1194 |
| Residual factor for significantly intense reflections | 0.0536 |
| Weighted residual factors for significantly intense reflections | 0.1251 |
| Weighted residual factors for all reflections included in the refinement | 0.1537 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| 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. |
1547400.cif |
| 202798 | 2017-11-07 | cif/ Updating files of 1547399, 1547400 Original log message: Adding full bibliography for 1547399--1547400.cif. |
1547400.cif |
| 201389 | 2017-09-28 | cif/ Adding structures of 1547400 via cif-deposit CGI script. |
1547400.cif |
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Users of the data should acknowledge the original authors of the
structural data.