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Information card for entry 4514912
Preview
| Coordinates | 4514912.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H27 N3 O6 |
|---|---|
| Calculated formula | C25 H27 N3 O6 |
| SMILES | O(c1cc2[C@@H](N3C(=O)CN(C4CCCC4)C(=O)[C@@H]3Cc2cc1OC)c1ccc(N(=O)=O)cc1)C |
| 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 | 5.4995 ± 0.0011 Å |
| b | 18.143 ± 0.004 Å |
| c | 22.295 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2224.5 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0629 |
| Residual factor for significantly intense reflections | 0.056 |
| Weighted residual factors for significantly intense reflections | 0.1442 |
| Weighted residual factors for all reflections included in the refinement | 0.1595 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| 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. |
4514912.cif |
| 220073 | 2019-10-28 | cif/ Adding structures of 4514912 via cif-deposit CGI script. |
4514912.cif |
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Users of the data should acknowledge the original authors of the
structural data.