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Information card for entry 4110118
Preview
| Coordinates | 4110118.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H24 Br2 O5 |
|---|---|
| Calculated formula | C27 H24 Br2 O5 |
| SMILES | [C@H]1(c2ccccc2C[C@](C1)(CCOC(=O)c1ccc(cc1)Br)OC)OC(=O)c1ccc(cc1)Br |
| Title of publication | Oxygen Donor-Mediated Equilibration of Diastereomeric Alkene-Palladium(II) Intermediates in Enantioselective Desymmetrizing Heck Cyclizations |
| Authors of publication | Axel B. Machotta; Bernd F. Straub; Martin Oestreich |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 13455 - 13463 |
| a | 6.2677 ± 0.0002 Å |
| b | 11.085 ± 0.0004 Å |
| c | 34.9451 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2427.9 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0871 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for significantly intense reflections | 0.0506 |
| Weighted residual factors for all reflections included in the refinement | 0.0588 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.882 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4110118.cif |
| 178872 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/01. |
4110118.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110118.cif |
| 59221 | 2012-06-05 | cif/4/ Setting up the svn:keywords property on the recently moved CIFs, so that the file checked out under English locales do not contain high-bit-set characters. |
4110118.cif |
| 59116 | 2012-06-03 | smi/7 Adding SMILES for metal carbonyls. cif/4 Moving files wrongly appearing as 4/4xxyyzz.cif as 4/xx/yy/4xxyyzz.cif |
4110118.cif |
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Users of the data should acknowledge the original authors of the
structural data.