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Information card for entry 1516773
Preview
| Coordinates | 1516773.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H20 N2 O2 |
|---|---|
| Calculated formula | C22 H20 N2 O2 |
| SMILES | N1(C(=O)[C@H]2[C@@H]3N([C@H]([C@H]2C1=O)c1c3cccc1)C/C=C/c1ccccc1)C |
| Title of publication | Gold-Catalyzed [1,5]-Hydride Shift onto Unactivated Alkynes To Trigger an Intermolecular Diels-Alder Reaction. |
| Authors of publication | Wu, Xiang; Chen, Shu-Sen; Hu, Yue; Gong, Liu-Zhu |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 14 |
| Pages of publication | 3820 |
| a | 10.6163 ± 0.0002 Å |
| b | 8.2221 ± 0.0002 Å |
| c | 20.1917 ± 0.0004 Å |
| α | 90° |
| β | 97.374 ± 0.002° |
| γ | 90° |
| Cell volume | 1747.92 ± 0.06 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 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 | 0.0394 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.095 |
| Weighted residual factors for all reflections included in the refinement | 0.0986 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1516773.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1516773.cif |
| 121361 | 2014-08-05 | cif/ Updating files of 1516773 Original log message: Adding full bibliography for 1516773.cif. |
1516773.cif |
| 118908 | 2014-07-03 | cif/ Adding structures of 1516773 via cif-deposit CGI script. |
1516773.cif |
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