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Information card for entry 4124628
Preview
| Coordinates | 4124628.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H20 N2 |
|---|---|
| Calculated formula | C21 H20 N2 |
| SMILES | c12ccccc1C13C(=C)CN(CC1)C(=C3N2C)c1ccccc1 |
| Title of publication | Kinetic or Dynamic Control on a Bifurcating Potential Energy Surface? An Experimental and DFT Study of Gold-Catalyzed Ring Expansion and Spirocyclization of 2-Propargyl-β-tetrahydrocarbolines. |
| Authors of publication | Zhang, Lei; Wang, Yi; Yao, Zhu-Jun; Wang, Shaozhong; Yu, Zhi-Xiang |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 41 |
| Pages of publication | 13290 - 13300 |
| a | 10.0875 ± 0.0008 Å |
| b | 18.896 ± 0.0015 Å |
| c | 8.6137 ± 0.0007 Å |
| α | 90° |
| β | 104.163 ± 0.001° |
| γ | 90° |
| Cell volume | 1592 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0518 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.0984 |
| Weighted residual factors for all reflections included in the refinement | 0.1074 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4124628.cif |
| 170070 | 2015-11-06 | cif/ Updating files of 4124628 Original log message: Adding full bibliography for 4124628.cif. |
4124628.cif |
| 160967 | 2015-10-08 | cif/ Adding structures of 4124628 via cif-deposit CGI script. |
4124628.cif |
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Users of the data should acknowledge the original authors of the
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