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Information card for entry 4114175
Preview
| Coordinates | 4114175.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H18 O2 |
|---|---|
| Calculated formula | C24 H18 O2 |
| SMILES | O=C([C@H](O)C(=C\C#Cc1ccccc1)\c1ccccc1)c1ccccc1 |
| Title of publication | First Catalytic Reductive Coupling of 1,3-Diynes to Carbonyl Partners: A New Regio- and Enantioselective C-C Bond Forming Hydrogenation |
| Authors of publication | Ryan R. Huddleston; Hye-Young Jang; Michael J. Krische |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 11488 - 11489 |
| a | 5.7781 ± 0.0002 Å |
| b | 15.209 ± 0.0004 Å |
| c | 20.4982 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1801.36 ± 0.1 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 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 | 0.1221 |
| Residual factor for significantly intense reflections | 0.0657 |
| Weighted residual factors for significantly intense reflections | 0.0966 |
| Weighted residual factors for all reflections included in the refinement | 0.1175 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.143 |
| 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. |
4114175.cif |
| 178912 | 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 4/11/41. |
4114175.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114175.cif |
| 67458 | 2012-09-26 | cif/ Adding structures of 4114175 via cif-deposit CGI script. |
4114175.cif |
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Users of the data should acknowledge the original authors of the
structural data.