Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7226822
Preview
| Coordinates | 7226822.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H26 N4 O6 S |
|---|---|
| Calculated formula | C27 H26 N4 O6 S |
| SMILES | S(=O)(=O)(N1N2[C@@H]([C@]3(N(=O)=O)c4c(N([C@H]13)C(=O)OCC)cccc4)c1ccccc1CC2)c1ccc(cc1)C.S(=O)(=O)(N1N2[C@H]([C@@]3(N(=O)=O)c4c(N([C@@H]13)C(=O)OCC)cccc4)c1ccccc1CC2)c1ccc(cc1)C |
| Title of publication | A catalyst-free 1,3-dipolar cycloaddition of C,N-cyclic azomethine imines and 3-nitroindoles: an easy access to five-ring-fused tetrahydroisoquinolines |
| Authors of publication | Liu, Xihong; Yang, Dongxu; Wang, Kezhou; Zhang, Jinlong; Wang, Rui |
| Journal of publication | Green Chem. |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 1 |
| Pages of publication | 82 |
| a | 17.4184 ± 0.0011 Å |
| b | 8.2542 ± 0.0005 Å |
| c | 18.8202 ± 0.0012 Å |
| α | 90° |
| β | 104.911 ± 0.007° |
| γ | 90° |
| Cell volume | 2614.8 ± 0.3 Å3 |
| Cell temperature | 293.23 ± 0.1 K |
| Ambient diffraction temperature | 293.23 ± 0.1 K |
| Number of distinct elements | 5 |
| 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 | 0.0979 |
| Residual factor for significantly intense reflections | 0.0573 |
| Weighted residual factors for significantly intense reflections | 0.1216 |
| Weighted residual factors for all reflections included in the refinement | 0.1517 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation probe | x-ray |
| 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. |
7226822.cif |
| 191691 | 2017-02-04 | cif/ Updating files of 7226822 Original log message: Adding full bibliography for 7226822.cif. |
7226822.cif |
| 187416 | 2016-10-19 | cif/ Adding structures of 7226822 via cif-deposit CGI script. |
7226822.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.