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Information card for entry 4036671
Preview
| Coordinates | 4036671.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H11 N O2 |
|---|---|
| Calculated formula | C11 H11 N O2 |
| SMILES | Oc1nc(OCC)c2c(c1)cccc2 |
| Title of publication | Access to Isoquinolines and Isoquinolin-3-ols via Rh(III)-Catalyzed Coupling/Cyclization Cascade Reaction of Arylimidates and Diazo Compounds. |
| Authors of publication | Li, Xing Guang; Sun, Min; Jin, Qiao; Liu, Kai; Liu, Pei Nian |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2016 |
| Journal volume | 81 |
| Journal issue | 9 |
| Pages of publication | 3901 - 3910 |
| a | 4.7994 ± 0.0004 Å |
| b | 13.7192 ± 0.0012 Å |
| c | 13.8234 ± 0.0013 Å |
| α | 90° |
| β | 95.721 ± 0.002° |
| γ | 90° |
| Cell volume | 905.65 ± 0.14 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0525 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.1138 |
| Weighted residual factors for all reflections included in the refinement | 0.1228 |
| 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 |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4036671.cif |
| 235057 | 2019-11-23 | cif/ Adding structures of 4036671 via cif-deposit CGI script. |
4036671.cif |
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Users of the data should acknowledge the original authors of the
structural data.