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Information card for entry 4130556
Preview
| Coordinates | 4130556.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H14 N2 O |
|---|---|
| Calculated formula | C13 H14 N2 O |
| SMILES | O(c1nnc([C@@H](C)c2ccccc2)cc1)C |
| Title of publication | Asymmetric Hydroarylation of Vinylarenes Using a Synergistic Combination of CuH and Pd Catalysis. |
| Authors of publication | Friis, Stig D.; Pirnot, Michael T.; Buchwald, Stephen L. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 27 |
| Pages of publication | 8372 - 8375 |
| a | 5.7473 ± 0.0002 Å |
| b | 25.7792 ± 0.0007 Å |
| c | 15.3715 ± 0.0004 Å |
| α | 90° |
| β | 90.0512 ± 0.0013° |
| γ | 90° |
| Cell volume | 2277.45 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0304 |
| Residual factor for significantly intense reflections | 0.03 |
| Weighted residual factors for significantly intense reflections | 0.0787 |
| Weighted residual factors for all reflections included in the refinement | 0.0793 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
4130556.cif |
| 240965 | 2019-11-25 | cif/ Adding structures of 4130556 via cif-deposit CGI script. |
4130556.cif |
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Users of the data should acknowledge the original authors of the
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