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Information card for entry 1520308
Preview
| Coordinates | 1520308.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H20 B F2 N O3 |
|---|---|
| Calculated formula | C12 H20 B F2 N O3 |
| SMILES | C1([C@@](C(=O)C)([C@@H](C=C)C)O[B]([O]=1)(F)F)N(CC)CC.C1([C@](C(=O)C)([C@H](C=C)C)O[B]([O]=1)(F)F)N(CC)CC |
| 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 | 7.8638 ± 0.0003 Å |
| b | 14.0418 ± 0.0005 Å |
| c | 12.6427 ± 0.0005 Å |
| α | 90° |
| β | 91.6599 ± 0.0014° |
| γ | 90° |
| Cell volume | 1395.45 ± 0.09 Å3 |
| Cell temperature | 115 ± 2 K |
| Ambient diffraction temperature | 115 ± 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 | 0.0353 |
| Residual factor for significantly intense reflections | 0.0316 |
| Weighted residual factors for significantly intense reflections | 0.0768 |
| Weighted residual factors for all reflections included in the refinement | 0.0794 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1520308.cif |
| 141402 | 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. |
1520308.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. |
1520308.cif |
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Users of the data should acknowledge the original authors of the
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