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Information card for entry 4123304
Preview
| Coordinates | 4123304.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H15 N O |
|---|---|
| Calculated formula | C17 H15 N O |
| SMILES | O=C(N1[C@]2(c3c(cccc3c3c2cccc3)C1)C)C |
| Title of publication | Pd-Catalyzed Intramolecular C-N Bond Cleavage, 1,4-Migration, sp(3) C-H Activation, and Heck Reaction: Four Controllable Diverse Pathways Depending on the Judicious Choice of the Base and Ligand. |
| Authors of publication | Wang, Min; Zhang, Xiang; Zhuang, Yu-Xuan; Xu, Yun-He; Loh, Teck-Peng |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Pages of publication | 150115112743003 |
| a | 8.6543 ± 0.0005 Å |
| b | 14.3664 ± 0.001 Å |
| c | 10.7483 ± 0.0007 Å |
| α | 90° |
| β | 90.845 ± 0.006° |
| γ | 90° |
| Cell volume | 1336.2 ± 0.15 Å3 |
| Cell temperature | 290 ± 2 K |
| Ambient diffraction temperature | 290 ± 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 | 0.055 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.0992 |
| Weighted residual factors for all reflections included in the refinement | 0.1081 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| 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. |
4123304.cif |
| 179035 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/33. |
4123304.cif |
| 129879 | 2015-01-17 | cif/ Adding structures of 4123304 via cif-deposit CGI script. |
4123304.cif |
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Users of the data should acknowledge the original authors of the
structural data.