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Information card for entry 4030996
Preview
| Coordinates | 4030996.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H21 Cl3 F2 N2 O S |
|---|---|
| Calculated formula | C19 H21 Cl3 F2 N2 O S |
| SMILES | S=C(N(C)C)CN(C(=O)C(F)F)[C@H](c1c2ccccc2ccc1)C.ClC(Cl)Cl |
| Title of publication | Effects of thionation and fluorination on cis-trans isomerization in tertiary amides: an investigation of N-alkylglycine (peptoid) rotamers. |
| Authors of publication | Engel-Andreasen, Jens; Wich, Kathrine; Laursen, Jonas S.; Harris, Pernille; Olsen, Christian A. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 11 |
| Pages of publication | 5415 - 5427 |
| a | 8.1156 ± 0.0006 Å |
| b | 19.852 ± 0.0012 Å |
| c | 12.9765 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2090.7 ± 0.2 Å3 |
| Cell temperature | 121 ± 2 K |
| Ambient diffraction temperature | 121 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0741 |
| Residual factor for significantly intense reflections | 0.0609 |
| Weighted residual factors for significantly intense reflections | 0.1738 |
| Weighted residual factors for all reflections included in the refinement | 0.1851 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 140158 (current) | 2015-07-05 | cif/ Updating files of 4030982, 4030983, 4030984, 4030985, 4030986, 4030987, 4030988, 4030989, 4030990, 4030991, 4030992, 4030993, 4030994, 4030995, 4030996 Original log message: Adding full bibliography for 4030982--4030996.cif. |
4030996.cif |
| 136814 | 2015-05-18 | cif/ Adding structures of 4030982, 4030983, 4030984, 4030985, 4030986, 4030987, 4030988, 4030989, 4030990, 4030991, 4030992, 4030993, 4030994, 4030995, 4030996 via cif-deposit CGI script. |
4030996.cif |
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Users of the data should acknowledge the original authors of the
structural data.