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Information card for entry 7227361
Preview
| Coordinates | 7227361.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H20 N4 O2 |
|---|---|
| Calculated formula | C20 H20 N4 O2 |
| SMILES | N1(c2ccccc2)CCc2ccccc2C1Cc1[nH]nc(c1N(=O)=O)C |
| Title of publication | Direct vinylogous oxidative cross-dehydrogenative coupling of 4-nitroisoxazoles with N-aryl tetrahydroisoquinolines in water under air conditions |
| Authors of publication | Zhang, Yong; Wei, Biao-Wen; Wang, Wen-Xin; Deng, Lei-Ling; Nie, Long-Jun; Luo, Hai-Qing; Fan, Xiao-Lin |
| Journal of publication | RSC Adv. |
| Year of publication | 2017 |
| Journal volume | 7 |
| Journal issue | 3 |
| Pages of publication | 1229 |
| a | 6.3993 ± 0.0003 Å |
| b | 11.0228 ± 0.0005 Å |
| c | 13.8844 ± 0.0009 Å |
| α | 106.376 ± 0.005° |
| β | 98.689 ± 0.005° |
| γ | 106.505 ± 0.003° |
| Cell volume | 872.02 ± 0.09 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0758 |
| Residual factor for significantly intense reflections | 0.0504 |
| Weighted residual factors for significantly intense reflections | 0.1293 |
| Weighted residual factors for all reflections included in the refinement | 0.1464 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7227361.cif |
| 189877 | 2017-01-05 | cif/ Adding structures of 7227361 via cif-deposit CGI script. |
7227361.cif |
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Users of the data should acknowledge the original authors of the
structural data.