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Information card for entry 1562119
Preview
| Coordinates | 1562119.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H16 B N3 O4 |
|---|---|
| Calculated formula | C15 H16 B N3 O4 |
| SMILES | c1([B]23[N](CC(=O)O2)(CC(=O)O3)C)nn(c2ccccc2)c(C)c1 |
| Title of publication | Acrylic boronate: a multifunctional C3 building block for catalytic synthesis of rare organoborons and chemoselective heterobifunctional ligations. |
| Authors of publication | Lin, Shengjia; Wang, Lucia; Sharma, Abhishek |
| Journal of publication | Chemical science |
| Year of publication | 2021 |
| Journal volume | 12 |
| Journal issue | 22 |
| Pages of publication | 7924 - 7929 |
| a | 11.1651 ± 0.0007 Å |
| b | 10.4907 ± 0.0006 Å |
| c | 12.5832 ± 0.0006 Å |
| α | 90° |
| β | 94.045 ± 0.006° |
| γ | 90° |
| Cell volume | 1470.2 ± 0.14 Å3 |
| Cell temperature | 99.95 ± 0.13 K |
| Ambient diffraction temperature | 99.95 ± 0.13 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0884 |
| Residual factor for significantly intense reflections | 0.0531 |
| Weighted residual factors for significantly intense reflections | 0.0946 |
| Weighted residual factors for all reflections included in the refinement | 0.0991 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation probe | x-ray |
| 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. |
1562119.cif |
| 268618 | 2021-09-06 | cif/ Updating files of 1562119, 1562120 Original log message: Adding full bibliography for 1562119--1562120.cif. |
1562119.cif |
| 264563 | 2021-04-27 | cif/ Adding structures of 1562119, 1562120 via cif-deposit CGI script. |
1562119.cif |
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Users of the data should acknowledge the original authors of the
structural data.