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Information card for entry 4129244
Preview
| Coordinates | 4129244.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H32 N4 O6 |
|---|---|
| Calculated formula | C30 H32 N4 O6 |
| SMILES | O([C@H](C(C)(C)C)[C@@H](CC(=N\Nc1c(N(=O)=O)cc(N(=O)=O)cc1)/c1ccccc1)C#Cc1ccc(OC)cc1)C.O([C@@H](C(C)(C)C)[C@H](CC(=N\Nc1c(N(=O)=O)cc(N(=O)=O)cc1)/c1ccccc1)C#Cc1ccc(OC)cc1)C |
| Title of publication | Chiral propargylic cations as intermediates in SN1-type reactions: substitution pattern, nuclear magnetic resonance studies, and origin of the diastereoselectivity. |
| Authors of publication | Nitsch, Dominik; Huber, Stefan M.; Pöthig, Alexander; Narayanan, Arjun; Olah, George A.; Prakash, G. K. Surya; Bach, Thorsten |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 7 |
| Pages of publication | 2851 - 2857 |
| a | 11.2246 ± 0.0004 Å |
| b | 13.3972 ± 0.0004 Å |
| c | 20.0794 ± 0.0006 Å |
| α | 72.726 ± 0.001° |
| β | 74.475 ± 0.001° |
| γ | 86.383 ± 0.002° |
| Cell volume | 2777.67 ± 0.15 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0404 |
| Residual factor for significantly intense reflections | 0.0329 |
| Weighted residual factors for significantly intense reflections | 0.0799 |
| Weighted residual factors for all reflections included in the refinement | 0.0844 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4129244.cif |
| 240014 | 2019-11-25 | cif/ Adding structures of 4129244 via cif-deposit CGI script. |
4129244.cif |
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Users of the data should acknowledge the original authors of the
structural data.