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Information card for entry 4106027
Preview
| Coordinates | 4106027.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | frojh02 |
|---|---|
| Formula | C21 H28 O7 |
| Calculated formula | C21 H28 O7 |
| SMILES | O=C1[C@H]([C@@H]([C@]2(CCCC[C@@]12O)C)c1c(OC)cc(OC)cc1OC)C(=O)OC.O=C1[C@@H]([C@H]([C@@]2(CCCC[C@]12O)C)c1c(OC)cc(OC)cc1OC)C(=O)OC |
| Title of publication | Understanding the Fate of the Oxyallyl Cation following Nazarov Electrocyclization: Sequential Wagner-Meerwein Migrations and the Synthesis of Spirocyclic Cyclopentenones |
| Authors of publication | Jie Huang; David Leboeuf; Alison J. Frontier |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 6307 - 6317 |
| a | 8.2094 ± 0.001 Å |
| b | 28.466 ± 0.003 Å |
| c | 8.8206 ± 0.001 Å |
| α | 90° |
| β | 109.406 ± 0.002° |
| γ | 90° |
| Cell volume | 1944.2 ± 0.4 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 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 | 0.0616 |
| Residual factor for significantly intense reflections | 0.0454 |
| Weighted residual factors for significantly intense reflections | 0.1135 |
| Weighted residual factors for all reflections included in the refinement | 0.1227 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4106027.cif |
| 178806 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/60. |
4106027.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4106027.cif |
| 52815 | 2012-04-16 | ../uploads/cif-deposit/cod/cif Adding structures of 4106027 via cif-deposit CGI script. |
4106027.cif |
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Users of the data should acknowledge the original authors of the
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