Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4128081
Preview
| Coordinates | 4128081.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H31 N O3 |
|---|---|
| Calculated formula | C31 H31 N O3 |
| SMILES | N(Cc1ccccc1)(Cc1ccccc1)C[C@@](OCc1ccccc1)(c1ccccc1)C(=O)OC |
| Title of publication | Asymmetric Counter-Anion-Directed Aminomethylation: Synthesis of Chiral β-Amino Acids via Trapping of an Enol Intermediate. |
| Authors of publication | Kang, Zhenghui; Wang, Yongheng; Zhang, Dan; Wu, Ruibo; Xu, Xinfang; Hu, Wenhao |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 4 |
| Pages of publication | 1473 - 1478 |
| a | 9.6616 ± 0.0001 Å |
| b | 11.6145 ± 0.0001 Å |
| c | 11.4666 ± 0.0001 Å |
| α | 90° |
| β | 96.814 ± 0.001° |
| γ | 90° |
| Cell volume | 1277.63 ± 0.02 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0274 |
| Residual factor for significantly intense reflections | 0.0273 |
| Weighted residual factors for significantly intense reflections | 0.0712 |
| Weighted residual factors for all reflections included in the refinement | 0.0714 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4128081.cif |
| 221212 | 2019-11-03 | cif/ Adding structures of 4128081 via cif-deposit CGI script. |
4128081.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.