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Information card for entry 1545799
Preview
| Coordinates | 1545799.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H13 N O |
|---|---|
| Calculated formula | C13 H13 N O |
| SMILES | O=C1N2CC=CC(C2)c2c(C1)cccc2 |
| Title of publication | σ N-C Bond Difunctionalization in Bridged Twisted Amides: Sew-and-Cut Activation Approach to Functionalized Isoquinolines. |
| Authors of publication | Hu, Feng; Nareddy, Pradeep; Lalancette, Roger; Jordan, Frank; Szostak, Michal |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 9 |
| Pages of publication | 2386 - 2389 |
| a | 11.2899 ± 0.0006 Å |
| b | 10.188 ± 0.0005 Å |
| c | 8.5203 ± 0.0005 Å |
| α | 90° |
| β | 93.637 ± 0.003° |
| γ | 90° |
| Cell volume | 978.04 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0436 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.0873 |
| Weighted residual factors for all reflections included in the refinement | 0.0908 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1545799.cif |
| 197495 | 2017-06-05 | cif/ Updating files of 1545799 Original log message: Adding full bibliography for 1545799.cif. |
1545799.cif |
| 195731 | 2017-04-25 | cif/ Adding structures of 1545799 via cif-deposit CGI script. |
1545799.cif |
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Users of the data should acknowledge the original authors of the
structural data.