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Information card for entry 4131157
Preview
| Coordinates | 4131157.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H34 O3 |
|---|---|
| Calculated formula | C24 H34 O3 |
| SMILES | O([C@]1(CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]12C)CCCC=O)C |
| Title of publication | An Effective Pd-Catalyzed Regioselective Hydroformylation of Olefins with Formic Acid. |
| Authors of publication | Ren, Wenlong; Chang, Wenju; Dai, Jie; Shi, Yuan; Li, Jingfu; Shi, Yian |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 45 |
| Pages of publication | 14864 - 14867 |
| a | 6.828 ± 0.0014 Å |
| b | 9.559 ± 0.0019 Å |
| c | 31.669 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2067 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1416 |
| Residual factor for significantly intense reflections | 0.0688 |
| Weighted residual factors for significantly intense reflections | 0.0793 |
| Weighted residual factors for all reflections included in the refinement | 0.0953 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4131157.cif |
| 241437 | 2019-11-25 | cif/ Adding structures of 4131157 via cif-deposit CGI script. |
4131157.cif |
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Users of the data should acknowledge the original authors of the
structural data.