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Information card for entry 1520316
Preview
| Coordinates | 1520316.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | JR2136 |
|---|---|
| Formula | C12 H18 B Br2 F2 N O4 |
| Calculated formula | C12 H18 B Br2 F2 N O4 |
| SMILES | CC(=O)[C@]1([C@H]([C@@H](CBr)Br)C)C(N2CCOCC2)=[O][B](O1)(F)F.CC(=O)[C@@]1([C@@H]([C@H](CBr)Br)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 | 10.3517 ± 0.0006 Å |
| b | 15.7916 ± 0.0011 Å |
| c | 9.5485 ± 0.0006 Å |
| α | 90° |
| β | 99.476 ± 0.002° |
| γ | 90° |
| Cell volume | 1539.59 ± 0.17 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0353 |
| Residual factor for significantly intense reflections | 0.0288 |
| Weighted residual factors for significantly intense reflections | 0.0754 |
| Weighted residual factors for all reflections included in the refinement | 0.0794 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| 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. |
1520316.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. |
1520316.cif |
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Users of the data should acknowledge the original authors of the
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