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Information card for entry 1520224
Preview
| Coordinates | 1520224.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H22 N4 O2 S |
|---|---|
| Calculated formula | C22 H22 N4 O2 S |
| SMILES | S(C1=N[C@]2(c3c(N(C2=O)C)cccc3)[C@@H]2[C@@H](N1C(=O)c1ncccc1)CCC2)C |
| Title of publication | Catalytic Enantioselective Ring-Opening and Ring-Closing Reactions of 3-Isothiocyanato Oxindoles and N-(2-Picolinoyl)aziridines. |
| Authors of publication | Wang, Linqing; Yang, Dongxu; Li, Dan; Wang, Rui |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 12 |
| Pages of publication | 3004 - 3007 |
| a | 10.363 ± 0.003 Å |
| b | 9.318 ± 0.002 Å |
| c | 11.453 ± 0.004 Å |
| α | 90° |
| β | 112.7 ± 0.04° |
| γ | 90° |
| Cell volume | 1020.3 ± 0.6 Å3 |
| Cell temperature | 291.89 ± 0.1 K |
| Ambient diffraction temperature | 291.89 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1 |
| Residual factor for significantly intense reflections | 0.0598 |
| Weighted residual factors for significantly intense reflections | 0.125 |
| Weighted residual factors for all reflections included in the refinement | 0.1618 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.994 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1520224.cif |
| 140271 | 2015-07-05 | cif/ Updating files of 1520224 Original log message: Adding full bibliography for 1520224.cif. |
1520224.cif |
| 137807 | 2015-06-04 | cif/ Adding structures of 1520224 via cif-deposit CGI script. |
1520224.cif |
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Users of the data should acknowledge the original authors of the
structural data.