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Information card for entry 1561134
Preview
| Coordinates | 1561134.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H21 I N2 O3 |
|---|---|
| Calculated formula | C20 H21 I N2 O3 |
| SMILES | O=C1Nc2ccccc2[C@H](N1c1ccc(cc1)I)CC(=O)OC(C)(C)C |
| Title of publication | A Bifunctional Iminophosphorane Squaramide Catalyzed Enantioselective Synthesis of Hydroquinazolines via Intramolecular Aza-Michael Reaction to α,β-Unsaturated Esters |
| Authors of publication | su, guanglong; Thompson, Connor J.; Yamazaki, Ken; Rozsar, Daniel; Christensen, Kirsten; Hamlin, Trevor A.; Dixon, Darren |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| a | 13.465 ± 0.0001 Å |
| b | 9.554 ± 0.0001 Å |
| c | 15.7286 ± 0.0001 Å |
| α | 90° |
| β | 93.8204 ± 0.0009° |
| γ | 90° |
| Cell volume | 2018.9 ± 0.03 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0752 |
| Residual factor for significantly intense reflections | 0.0748 |
| Weighted residual factors for all reflections | 0.1746 |
| Weighted residual factors for significantly intense reflections | 0.173 |
| Weighted residual factors for all reflections included in the refinement | 0.1746 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0586 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301787 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure. |
1561134.cif |
| 263151 | 2021-03-19 | cif/ Adding structures of 1561134 via cif-deposit CGI script. |
1561134.cif |
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Users of the data should acknowledge the original authors of the
structural data.