Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1555323
Preview
| Coordinates | 1555323.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H16 Cl N3 O6 |
|---|---|
| Calculated formula | C20 H16 Cl N3 O6 |
| SMILES | Clc1ccc([C@H]2N[C@H]([C@H](N3C(=O)c4c(C3=O)cccc4)[C@H]2N(=O)=O)C(=O)OC)cc1 |
| Title of publication | Asymmetric Construction of 3,4-Diamino Pyrrolidines via Chiral N,O-Ligand/Cu(I) Catalyzed 1,3-Dipolar Cycloaddition of Azomethine Ylides with β-Phthalimidonitroethene. |
| Authors of publication | He, Fu-Sheng; Zhu, Han; Wang, Zheng; Gao, Ming; Yu, Xingxin; Deng, Wei-Ping |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 20 |
| Pages of publication | 4988 - 4991 |
| a | 6.5669 ± 0.0008 Å |
| b | 20.611 ± 0.002 Å |
| c | 7.3177 ± 0.0009 Å |
| α | 90° |
| β | 92.8 ± 0.003° |
| γ | 90° |
| Cell volume | 989.3 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0432 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.0867 |
| Weighted residual factors for all reflections included in the refinement | 0.0908 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1555323.cif |
| 238480 | 2019-11-24 | cif/ Adding structures of 1555323 via cif-deposit CGI script. |
1555323.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.