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Information card for entry 4029618
Preview
| Coordinates | 4029618.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H22 O3 |
|---|---|
| Calculated formula | C29 H22 O3 |
| SMILES | [C@@]12([C@@H]3[C@H]([C@@H](c4c2cccc4)C[C@H]1c1ccccc1)C(=O)C=CC3=O)C(=O)c1ccccc1.[C@]12([C@H]3[C@@H]([C@H](c4c2cccc4)C[C@@H]1c1ccccc1)C(=O)C=CC3=O)C(=O)c1ccccc1 |
| Title of publication | Mechanistic insight into transition metal-catalyzed reaction of enynal/enynone with alkenes: metal-dependent reaction pathway. |
| Authors of publication | Zhu, Shifa; Huang, Hua; Zhang, Zhicai; Ma, Tongmei; Jiang, Huanfeng |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 13 |
| Pages of publication | 6113 - 6122 |
| a | 13.084 ± 0.003 Å |
| b | 11.765 ± 0.002 Å |
| c | 14.203 ± 0.003 Å |
| α | 90° |
| β | 105.26 ± 0.03° |
| γ | 90° |
| Cell volume | 2109.2 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.055 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.1345 |
| Weighted residual factors for all reflections included in the refinement | 0.1487 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4029618.cif |
| 178475 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/96. |
4029618.cif |
| 119177 | 2014-07-05 | cif/ Updating files of 4029618 Original log message: Adding full bibliography for 4029618.cif. |
4029618.cif |
| 116922 | 2014-06-14 | cif/ Adding structures of 4029618 via cif-deposit CGI script. |
4029618.cif |
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Users of the data should acknowledge the original authors of the
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