Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1520319
Preview
| Coordinates | 1520319.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | JR2192 |
|---|---|
| Formula | C19 H23 B F2 N2 O5 |
| Calculated formula | C19 H23 B F2 N2 O5 |
| SMILES | CC(=O)[C@@]1([C@@H]([C@@H]2CC(=NO2)c2ccccc2)C)C(N2CCOCC2)=[O][B](O1)(F)F.CC(=O)[C@]1([C@H]([C@H]2CC(=NO2)c2ccccc2)C)C(N2CCOCC2)=[O][B](O1)(F)F |
| Title of publication | α-Crotyl-α-difluoroboranyloxy-amides: Structure and Reactivity of Isolable Intermediates in Stereospecific α-Ketol Rearrangements. |
| Authors of publication | Roßbach, Jan; Harms, Klaus; Koert, Ulrich |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 12 |
| Pages of publication | 3122 - 3125 |
| a | 15.4609 ± 0.0006 Å |
| b | 8.0727 ± 0.0002 Å |
| c | 15.6576 ± 0.0005 Å |
| α | 90° |
| β | 103.611 ± 0.002° |
| γ | 90° |
| Cell volume | 1899.36 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0462 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for significantly intense reflections | 0.0958 |
| Weighted residual factors for all reflections included in the refinement | 0.0994 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 141402 (current) | 2015-07-09 | cif/ Updating files of 1520305, 1520306, 1520307, 1520308, 1520309, 1520310, 1520311, 1520312, 1520313, 1520314, 1520315, 1520316, 1520317, 1520318, 1520319 Original log message: Adding full bibliography for 1520305--1520319.cif. |
1520319.cif |
| 138088 | 2015-06-05 | cif/ Adding structures of 1520305, 1520306, 1520307, 1520308, 1520309, 1520310, 1520311, 1520312, 1520313, 1520314, 1520315, 1520316, 1520317, 1520318, 1520319 via cif-deposit CGI script. |
1520319.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.