Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4514914
Preview
| Coordinates | 4514914.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H20 N2 O6 |
|---|---|
| Calculated formula | C19 H20 N2 O6 |
| SMILES | O=N(=O)c1ccc([C@@H]2N[C@H](C(=O)OC)Cc3c2cc(OC)c(OC)c3)cc1 |
| Title of publication | Enantioselective Synthesis of Hydantoin and Diketopiperazine-Fused Tetrahydroisoquinolines via Pictet-Spengler Reaction. |
| Authors of publication | Liu, Shih-I; Haung, Jia-Yun; Barve, Indrajeet J.; Huang, Sheng-Cih; Sun, Chung-Ming |
| Journal of publication | ACS combinatorial science |
| Year of publication | 2019 |
| Journal volume | 21 |
| Journal issue | 4 |
| Pages of publication | 336 - 344 |
| a | 8.2378 ± 0.0004 Å |
| b | 8.6386 ± 0.0004 Å |
| c | 12.0226 ± 0.0006 Å |
| α | 90° |
| β | 99.287 ± 0.003° |
| γ | 90° |
| Cell volume | 844.35 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0282 |
| Residual factor for significantly intense reflections | 0.0276 |
| Weighted residual factors for significantly intense reflections | 0.0731 |
| Weighted residual factors for all reflections included in the refinement | 0.0738 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4514914.cif |
| 220075 | 2019-10-28 | cif/ Adding structures of 4514914 via cif-deposit CGI script. |
4514914.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.