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Information card for entry 4123689
Preview
| Coordinates | 4123689.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C29 H21 Br2 N O3 |
|---|---|
| Calculated formula | C29 H21 Br2 N O3 |
| SMILES | Brc1ccc(C2=C([C@]3(C[C@@H](O2)C(=CC3)C(=O)OCc2ccccc2)c2ccc(Br)cc2)C#N)cc1.Brc1ccc([C@@]23C(=C(O[C@@H](C2)C(=CC3)C(=O)OCc2ccccc2)c2ccc(Br)cc2)C#N)cc1 |
| Title of publication | Phosphine-Catalyzed Addition/Cycloaddition Domino Reactions of β'-Acetoxy Allenoate: Highly Stereoselective Access to 2-Oxabicyclo[3.3.1]nonane and Cyclopenta[a]pyrrolizine. |
| Authors of publication | Gu, Yiting; Hu, Pengfei; Ni, Chunjie; Tong, Xiaofeng |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 19 |
| Pages of publication | 6400 - 6406 |
| a | 10.4205 ± 0.0015 Å |
| b | 15.529 ± 0.002 Å |
| c | 16.859 ± 0.002 Å |
| α | 100.331 ± 0.004° |
| β | 107.656 ± 0.003° |
| γ | 91.586 ± 0.004° |
| Cell volume | 2547.6 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1718 |
| Residual factor for significantly intense reflections | 0.0585 |
| Weighted residual factors for significantly intense reflections | 0.1197 |
| Weighted residual factors for all reflections included in the refinement | 0.1672 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.136 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4123689.cif |
| 138255 | 2015-06-05 | cif/ Updating files of 4123688, 4123689 Original log message: Adding full bibliography for 4123688--4123689.cif. |
4123689.cif |
| 136811 | 2015-05-18 | cif/ Adding structures of 4123689 via cif-deposit CGI script. |
4123689.cif |
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Users of the data should acknowledge the original authors of the
structural data.