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Information card for entry 7154743
Preview
| Coordinates | 7154743.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H28 Cl N O |
|---|---|
| Calculated formula | C21 H28 Cl N O |
| SMILES | [Cl-].O[C@@]1([C@H]([NH+](Cc2ccccc2)Cc2ccccc2)CCCC1)C.[Cl-].O[C@]1([C@@H]([NH+](Cc2ccccc2)Cc2ccccc2)CCCC1)C |
| Title of publication | Synthesis of dibenzylamino-1-methylcyclohexanol and dibenzylamino-1-trifluoromethylcyclohexanol isomers. |
| Authors of publication | Jones, D. Heulyn; Bresciani, Stefano; Tellam, James P.; Wojno, Justyna; Cooper, Anthony W. J.; Kennedy, Alan R.; Tomkinson, Nicholas C. O. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2015 |
| Journal volume | 14 |
| Journal issue | 1 |
| Pages of publication | 172 - 182 |
| a | 18.861 ± 0.001 Å |
| b | 7.193 ± 0.0003 Å |
| c | 13.7442 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1864.64 ± 0.15 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0332 |
| Residual factor for significantly intense reflections | 0.03 |
| Weighted residual factors for significantly intense reflections | 0.0691 |
| Weighted residual factors for all reflections included in the refinement | 0.0711 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| 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. |
7154743.cif |
| 176190 | 2016-02-05 | cif/ Updating files of 7154740, 7154741, 7154742, 7154743, 7154744, 7154745, 7154746, 7154747 Original log message: Adding full bibliography for 7154740--7154747.cif. |
7154743.cif |
| 161160 | 2015-10-09 | cif/ Adding structures of 7154740, 7154741, 7154742, 7154743, 7154744, 7154745, 7154746, 7154747 via cif-deposit CGI script. |
7154743.cif |
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Users of the data should acknowledge the original authors of the
structural data.