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Information card for entry 4036209
Preview
| Coordinates | 4036209.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H13 N O4 |
|---|---|
| Calculated formula | C16 H13 N O4 |
| SMILES | O=C1N(OC)[C@](O)(C(=O)c2c1cccc2)c1ccccc1 |
| Title of publication | PhI(OCOCF3)2-Mediated Cyclization of o-(1-Alkynyl)benzamides: Metal-Free Synthesis of 3-Hydroxy-2,3-dihydroisoquinoline-1,4-dione. |
| Authors of publication | Yang, Chao; Zhang, Xiang; Zhang-Negrerie, Daisy; Du, Yunfei; Zhao, Kang |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 10 |
| Pages of publication | 5320 - 5328 |
| a | 5.837 ± 0.0012 Å |
| b | 14.149 ± 0.003 Å |
| c | 17.65 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1457.7 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0539 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for significantly intense reflections | 0.089 |
| Weighted residual factors for all reflections included in the refinement | 0.0946 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| 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. |
4036209.cif |
| 234393 | 2019-11-23 | cif/ Adding structures of 4036209 via cif-deposit CGI script. |
4036209.cif |
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Users of the data should acknowledge the original authors of the
structural data.