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Information card for entry 1520318
Preview
| Coordinates | 1520318.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | JR21673 |
|---|---|
| Formula | C19 H23.6 B F2 N2 O5.3 |
| Calculated formula | C19 H23.603 B F2 N2 O5.3015 |
| SMILES | F[B]1(F)O[C@](C(=O)C)([C@@H]([C@@H]2ON=C(C2)c2ccccc2)C)C(=[O]1)N1CCOCC1.F[B]1(F)O[C@@](C(=O)C)([C@H]([C@H]2ON=C(C2)c2ccccc2)C)C(=[O]1)N1CCOCC1.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 | 12.2584 ± 0.0005 Å |
| b | 10.1061 ± 0.0004 Å |
| c | 31.0115 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3841.8 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0541 |
| Residual factor for significantly intense reflections | 0.0383 |
| Weighted residual factors for significantly intense reflections | 0.0822 |
| Weighted residual factors for all reflections included in the refinement | 0.0887 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176429 (current) | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
1520318.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. |
1520318.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. |
1520318.cif |
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Users of the data should acknowledge the original authors of the
structural data.