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Information card for entry 1518635
Preview
| Coordinates | 1518635.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H29 B F4 N2 O2 |
|---|---|
| Calculated formula | C26 H29 B F4 N2 O2 |
| SMILES | O=C(N[C@@H](c1ccccc1)C)[C@]1(C[C@H](CC1)c1c[nH+]c(OC)cc1)c1ccccc1.[B](F)(F)(F)[F-] |
| Title of publication | Enantioselective Desymmetrization via Carbonyl-Directed Catalytic Asymmetric Hydroboration and Suzuki-Miyaura Cross-Coupling. |
| Authors of publication | Hoang, Gia L.; Yang, Zhao-Di; Smith, Sean M.; Pal, Rhitankar; Miska, Judy L.; Pérez, Damaris E; Pelter, Libbie S. W.; Zeng, Xiao Cheng; Takacs, James M. |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 4 |
| Pages of publication | 940 - 943 |
| a | 8.447 ± 0.0004 Å |
| b | 16.3195 ± 0.0008 Å |
| c | 17.2927 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2383.8 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0412 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.1083 |
| Weighted residual factors for all reflections included in the refinement | 0.1085 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1518635.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518635.cif |
| 132982 | 2015-03-04 | cif/ Updating files of 1518634, 1518635 Original log message: Adding full bibliography for 1518634--1518635.cif. |
1518635.cif |
| 130861 | 2015-02-04 | cif/ Adding structures of 1518635 via cif-deposit CGI script. |
1518635.cif |
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