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Information card for entry 4105002
Preview
| Coordinates | 4105002.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H30 O4 |
|---|---|
| Calculated formula | C28 H30 O4 |
| SMILES | O(C(=O)[C@](O)([C@@H](O)c1ccccc1)Cc1ccccc1)[C@H]1[C@H](c2ccccc2)CCCC1 |
| Title of publication | Asymmetric Tandem Wittig Rearrangement/Aldol Reactions |
| Authors of publication | Natalie C. Giampietro; Jeff W. Kampf; John P. Wolfe |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 12556 - 12557 |
| a | 10.541 ± 0.0007 Å |
| b | 10.6705 ± 0.0007 Å |
| c | 10.8608 ± 0.0007 Å |
| α | 88.484 ± 0.001° |
| β | 84.284 ± 0.001° |
| γ | 75.633 ± 0.001° |
| Cell volume | 1177.51 ± 0.13 Å3 |
| Cell temperature | 85 ± 2 K |
| Ambient diffraction temperature | 85 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0317 |
| Residual factor for significantly intense reflections | 0.0305 |
| Weighted residual factors for significantly intense reflections | 0.078 |
| Weighted residual factors for all reflections included in the refinement | 0.079 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| 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. |
4105002.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. |
4105002.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4105002.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4105002.cif |
| 30179 | 2011-11-09 | ../uploads/cif-deposit/cod/cif Adding structures of 4105002 via cif-deposit CGI script. |
4105002.cif |
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Users of the data should acknowledge the original authors of the
structural data.