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Information card for entry 4087901
Preview
| Coordinates | 4087901.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H31 O2 P |
|---|---|
| Calculated formula | C25 H31 O2 P |
| SMILES | [P@](=O)(O[C@@H]1C[C@@H](CC[C@H]1C(C)C)C)(C#Cc1ccccc1)Cc1ccccc1 |
| Title of publication | Mechanistic Studies on the Palladium-Catalyzed Cross Dehydrogenative Coupling of P(O)–H Compounds with Terminal Alkynes: Stereochemistry and Reactive Intermediates |
| Authors of publication | Yang, Jia; Chen, Tieqiao; Zhou, Yongbo; Yin, Shuang-Feng; Han, Li-Biao |
| Journal of publication | Organometallics |
| Year of publication | 2015 |
| Journal volume | 34 |
| Journal issue | 20 |
| Pages of publication | 5095 |
| a | 12.5595 ± 0.0012 Å |
| b | 5.6421 ± 0.0006 Å |
| c | 16.5825 ± 0.0016 Å |
| α | 90° |
| β | 102.499 ± 0.007° |
| γ | 90° |
| Cell volume | 1147.2 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0652 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.0916 |
| Weighted residual factors for all reflections included in the refinement | 0.1061 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4087901.cif |
| 237102 | 2019-11-24 | cif/ Adding structures of 4087901 via cif-deposit CGI script. |
4087901.cif |
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Users of the data should acknowledge the original authors of the
structural data.