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Information card for entry 1540516
Preview
| Coordinates | 1540516.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H18 B Cl3 F6 N2 O5 |
|---|---|
| Calculated formula | C24 H18 B Cl3 F6 N2 O5 |
| SMILES | ClC(Cl)Cl.FC(F)(F)c1cc(C(F)(F)F)cc(c1)[B]1(OC(=O)c2c(C(=O)O1)cccc2)[O]=n1ccc(N(C)C)cc1 |
| Title of publication | Boronic acid–DMAPO cooperative catalysis for dehydrative condensation between carboxylic acids and amines |
| Authors of publication | Ishihara, Kazuaki; Lu, Yanhui |
| Journal of publication | Chem. Sci. |
| Year of publication | 2016 |
| Journal volume | 7 |
| Journal issue | 2 |
| Pages of publication | 1276 |
| a | 10.3672 ± 0.0014 Å |
| b | 15.451 ± 0.002 Å |
| c | 17.504 ± 0.002 Å |
| α | 84.827 ± 0.006° |
| β | 78.441 ± 0.005° |
| γ | 86.992 ± 0.006° |
| Cell volume | 2734.1 ± 0.6 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.06 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.1116 |
| Weighted residual factors for all reflections included in the refinement | 0.1186 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71075 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. |
1540516.cif |
| 214153 | 2019-03-18 | cif/1 Fixing Z values and formulae |
1540516.cif |
| 175908 | 2016-02-04 | cif/ Updating files of 1540516 Original log message: Adding full bibliography for 1540516.cif. |
1540516.cif |
| 170190 | 2015-11-07 | cif/ Adding structures of 1540516 via cif-deposit CGI script. |
1540516.cif |
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Users of the data should acknowledge the original authors of the
structural data.