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Information card for entry 1542380
Preview
| Coordinates | 1542380.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H20 O8 |
|---|---|
| Calculated formula | C16 H20 O8 |
| SMILES | O(C)C(=O)C1=C(OC2(O1)CCC1(OC(=C(O1)C(=O)OC)C)CC2)C |
| Title of publication | Synthesis of Spiro Ketals, Orthoesters, and Orthocarbonates by CpRu-Catalyzed Decomposition of α-Diazo-β-ketoesters. |
| Authors of publication | Tortoreto, Cecilia; Achard, Thierry; Egger, Léo; Guénée, Laure; Lacour, Jérôme |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 2 |
| Pages of publication | 240 - 243 |
| a | 18.5685 ± 0.0005 Å |
| b | 6.67667 ± 0.00014 Å |
| c | 13.82 ± 0.0004 Å |
| α | 90° |
| β | 108.928 ± 0.003° |
| γ | 90° |
| Cell volume | 1620.7 ± 0.08 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0458 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.1554 |
| Weighted residual factors for all reflections included in the refinement | 0.1629 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.67 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
1542380.cif |
| 175741 | 2016-02-04 | cif/ Adding structures of 1542380, 1542381 via cif-deposit CGI script. |
1542380.cif |
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Users of the data should acknowledge the original authors of the
structural data.