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Information card for entry 4123564
Preview
| Coordinates | 4123564.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H30 Cl I O8 S |
|---|---|
| Calculated formula | C23 H30 Cl I O8 S |
| SMILES | C=C(C[C@@H](CC[C@]12C[C@@H]3[C@@H]([C@H]4[C@H]([C@H]([C@@H]5[C@H](CC[C@H](CC(=O)SCC(=O)OC)O5)O4)O2)O3)O1)Cl)I |
| Title of publication | Selective activation/coupling of polyhalogenated nucleophiles in ni/cr-mediated reactions: synthesis of c1-c19 building block of halichondrin bs. |
| Authors of publication | Yan, Wuming; Li, Zhanjie; Kishi, Yoshito |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 19 |
| Pages of publication | 6219 - 6225 |
| a | 5.7018 ± 0.0002 Å |
| b | 14.0359 ± 0.0004 Å |
| c | 31.5795 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2527.3 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0547 |
| Residual factor for significantly intense reflections | 0.0531 |
| Weighted residual factors for significantly intense reflections | 0.1509 |
| Weighted residual factors for all reflections included in the refinement | 0.1516 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_cif_authors_sg_Hall tag with _cod_original_sg_symbol_Hall tag and _cod_cif_authors_sg_H-M tag with _cod_original_sg_symbol_H-M tag in multiple entries sine the replaced tags are deprecated according to the COD CIF dictionary. |
4123564.cif |
| 138241 | 2015-06-05 | cif/ Updating files of 4123564 Original log message: Adding full bibliography for 4123564.cif. |
4123564.cif |
| 136264 | 2015-05-13 | cif/ Adding structures of 4123564 via cif-deposit CGI script. |
4123564.cif |
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Users of the data should acknowledge the original authors of the
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