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Information card for entry 1520317
Preview
| Coordinates | 1520317.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C8 H11 Br O4 |
|---|---|
| Calculated formula | C8 H11 Br O4 |
| SMILES | CC(=O)[C@@]1([C@H]([C@@H](CBr)OC1=O)C)O.CC(=O)[C@]1([C@@H]([C@H](CBr)OC1=O)C)O |
| 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 | 8.8688 ± 0.0004 Å |
| b | 18.0772 ± 0.0008 Å |
| c | 6.0396 ± 0.0003 Å |
| α | 90° |
| β | 94.753 ± 0.003° |
| γ | 90° |
| Cell volume | 964.96 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.031 |
| Residual factor for significantly intense reflections | 0.0236 |
| Weighted residual factors for significantly intense reflections | 0.051 |
| Weighted residual factors for all reflections included in the refinement | 0.0538 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| 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. |
1520317.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. |
1520317.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. |
1520317.cif |
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Users of the data should acknowledge the original authors of the
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