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Information card for entry 7154742
Preview
| Coordinates | 7154742.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H35 N O3 |
|---|---|
| Calculated formula | C23 H35 N O3 |
| SMILES | O[C@]1(C[C@H](N(Cc2ccccc2)Cc2ccccc2)CCC1)C.OC.OC.O[C@@]1(C[C@@H](N(Cc2ccccc2)Cc2ccccc2)CCC1)C.OC.OC |
| 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 | 17.524 ± 0.002 Å |
| b | 6.4455 ± 0.0006 Å |
| c | 19.9254 ± 0.0016 Å |
| α | 90° |
| β | 99.422 ± 0.009° |
| γ | 90° |
| Cell volume | 2220.2 ± 0.4 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1198 |
| Residual factor for significantly intense reflections | 0.0759 |
| Weighted residual factors for significantly intense reflections | 0.1942 |
| Weighted residual factors for all reflections included in the refinement | 0.234 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| 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. |
7154742.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. |
7154742.cif |
| 161160 | 2015-10-09 | cif/ Adding structures of 7154740, 7154741, 7154742, 7154743, 7154744, 7154745, 7154746, 7154747 via cif-deposit CGI script. |
7154742.cif |
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Users of the data should acknowledge the original authors of the
structural data.