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Information card for entry 1529265
Preview
| Coordinates | 1529265.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H23 N O |
|---|---|
| Calculated formula | C21 H23 N O |
| SMILES | O([C@@H]1[C@@](CC[C@@H]1c1ccccc1)(c1c[nH]c2c1cccc2)C)C.O([C@H]1[C@](CC[C@H]1c1ccccc1)(c1c[nH]c2c1cccc2)C)C |
| Title of publication | Cooperative benzylic‒oxyallylic stabilized cations: regioselective construction of α-quaternary centers in ketone-derived compounds |
| Authors of publication | Dange, Nitin S.; Stepherson, Jacob R.; Ayala, Caitlan E.; Fronczek, Frank R.; Kartika, Rendy |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 11 |
| Pages of publication | 6312 |
| a | 12.0196 ± 0.0011 Å |
| b | 12.4522 ± 0.0011 Å |
| c | 14.0202 ± 0.0014 Å |
| α | 94.894 ± 0.004° |
| β | 114.29 ± 0.004° |
| γ | 113.544 ± 0.004° |
| Cell volume | 1673.4 ± 0.3 Å3 |
| Cell temperature | 90 ± 0.5 K |
| Ambient diffraction temperature | 90 ± 0.5 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0998 |
| Residual factor for significantly intense reflections | 0.0737 |
| Weighted residual factors for significantly intense reflections | 0.1912 |
| Weighted residual factors for all reflections included in the refinement | 0.2168 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| 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. |
1529265.cif |
| 170983 | 2015-12-09 | cif/ Updating files of 1529260, 1529261, 1529262, 1529263, 1529264, 1529265 Original log message: Adding full bibliography for 1529260--1529265.cif. |
1529265.cif |
| 152455 | 2015-07-23 | cif/ Adding structures of 1529260, 1529261, 1529262, 1529263, 1529264, 1529265 via cif-deposit CGI script. |
1529265.cif |
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Users of the data should acknowledge the original authors of the
structural data.