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Information card for entry 1554533
Preview
| Coordinates | 1554533.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H15 N O2 |
|---|---|
| Calculated formula | C19 H15 N O2 |
| SMILES | C1(=O)COc2ccccc2/C1=C1\C=Cc2c(c(C)ccc2)N1 |
| Title of publication | Gold-catalyzed oxidative cycloalkenations of alkynes with quinoline N-oxides |
| Authors of publication | Wagh, Sachin Bhausaheb; Sharma, Pankaj; Patil, Manoj D.; Liu, Rai-Shung |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 2 |
| Pages of publication | 226 |
| a | 21.0827 ± 0.0015 Å |
| b | 8.2829 ± 0.0006 Å |
| c | 8.2169 ± 0.0004 Å |
| α | 90° |
| β | 95.222 ± 0.002° |
| γ | 90° |
| Cell volume | 1428.93 ± 0.16 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0603 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.1034 |
| Weighted residual factors for all reflections included in the refinement | 0.1156 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554533.cif |
| 237315 | 2019-11-24 | cif/ Adding structures of 1554532, 1554533, 1554534 via cif-deposit CGI script. |
1554533.cif |
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Users of the data should acknowledge the original authors of the
structural data.