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Information card for entry 1547102
Preview
| Coordinates | 1547102.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H27 B I N O5 |
|---|---|
| Calculated formula | C19 H27 B I N O5 |
| SMILES | Ic1ccc(cc1)C1=[O][B]2(OC(C(O2)(C)C)(C)C)[C@@H](N1C)CC(=O)OCC |
| Title of publication | Copper-Catalyzed Asymmetric Protoboration of β-Amidoacrylonitriles and β-Amidoacrylate Esters: An Efficient Approach to Functionalized Chiral α-Amino Boronate Esters. |
| Authors of publication | Chen, Lili; Zou, Xiaoliang; Zhao, Haonan; Xu, Senmiao |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 13 |
| Pages of publication | 3676 - 3679 |
| a | 9.8874 ± 0.001 Å |
| b | 11.4556 ± 0.0012 Å |
| c | 37.795 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4280.9 ± 0.8 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0447 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.1063 |
| Weighted residual factors for all reflections included in the refinement | 0.1076 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1547102.cif |
| 214153 | 2019-03-18 | cif/1 Fixing Z values and formulae |
1547102.cif |
| 200621 | 2017-09-12 | cif/ Adding structures of 1547102 via cif-deposit CGI script. |
1547102.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.