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Information card for entry 4105008
Preview
| Coordinates | 4105008.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H24 O5 |
|---|---|
| Calculated formula | C18 H24 O5 |
| SMILES | [C@@H]12C(=C(C)C)[C@H]3[C@](C=C1)(CC(C3)(C(=O)OCC)C(=O)OCC)O2 |
| Title of publication | Gold-Catalyzed [4C+2C] Cycloadditions of Allenedienes, including an Enantioselective Version with New Phosphoramidite-Based Catalysts: Mechanistic Aspects of the Divergence between [4C+3C] and [4C+2C] Pathways |
| Authors of publication | Isaac Alonso; Beatriz Trillo; Fernando López; Sergi Montserrat; Gregori Ujaque; Luis Castedo; Agustí Lledós; Jose L. Mascareñas |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 13020 - 13030 |
| a | 8.2327 ± 0.0003 Å |
| b | 10.0262 ± 0.0003 Å |
| c | 20.8923 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1724.51 ± 0.1 Å3 |
| Cell temperature | 446 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0532 |
| Residual factor for significantly intense reflections | 0.0468 |
| Weighted residual factors for significantly intense reflections | 0.1161 |
| Weighted residual factors for all reflections included in the refinement | 0.1196 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.7107 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. |
4105008.cif |
| 178796 | 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 4/10/50. |
4105008.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4105008.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4105008.cif |
| 30187 | 2011-11-10 | ../uploads/cif-deposit/cod/cif Adding structures of 4105008 via cif-deposit CGI script. |
4105008.cif |
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Users of the data should acknowledge the original authors of the
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