Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7229473
Preview
| Coordinates | 7229473.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H24 N2 O6 S |
|---|---|
| Calculated formula | C18 H24 N2 O6 S |
| SMILES | S(=O)(N[C@@H](c1cc(N(=O)=O)ccc1)CC1=CC(=O)OC(O1)(C)C)C(C)(C)C |
| Title of publication | Asymmetric synthesis of δ-amino acid derivatives via diastereoselective vinylogous Mannich reactions between N-tert-butanesulfinyl imines and dioxinone-derived lithium dienolate |
| Authors of publication | Li, Guijun; Xu, Xiaoliang; Tian, Hongchang; Liu, Xiaotong; Chen, Wen; Yang, Xiaodong; Zhang, Hongbin |
| Journal of publication | RSC Advances |
| Year of publication | 2017 |
| Journal volume | 7 |
| Journal issue | 80 |
| Pages of publication | 50822 |
| a | 10.9782 ± 0.0013 Å |
| b | 11.233 ± 0.0014 Å |
| c | 16.728 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2062.9 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0383 |
| Residual factor for significantly intense reflections | 0.0338 |
| Weighted residual factors for significantly intense reflections | 0.0876 |
| Weighted residual factors for all reflections included in the refinement | 0.0913 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| 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. |
7229473.cif |
| 202516 | 2017-11-02 | cif/ Adding structures of 7229473, 7229474, 7229475 via cif-deposit CGI script. |
7229473.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.