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Information card for entry 7241704
Preview
| Coordinates | 7241704.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (S)-2-Isopropyl-1-tosylaziridine |
|---|---|
| Formula | C12 H17 N O2 S |
| Calculated formula | C12 H17 N O2 S |
| SMILES | S(=O)(=O)(N1[C@@H](C(C)C)C1)c1ccc(C)cc1 |
| Title of publication | Basis set dependence of S[double bond, length as m-dash]O stretching frequencies and its consequences for IR and VCD spectra predictions. |
| Authors of publication | Scholten, Kevin; Engelage, Elric; Merten, Christian |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2020 |
| Journal volume | 22 |
| Journal issue | 48 |
| Pages of publication | 27979 - 27986 |
| a | 6.27149 ± 0.0001 Å |
| b | 13.8374 ± 0.0003 Å |
| c | 14.1502 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1227.97 ± 0.04 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 0.1 K |
| Number of distinct elements | 5 |
| 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 | 0.0325 |
| Residual factor for significantly intense reflections | 0.0315 |
| Weighted residual factors for significantly intense reflections | 0.0833 |
| Weighted residual factors for all reflections included in the refinement | 0.084 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7241704.cif |
| 260827 | 2021-01-07 | cif/ Updating files of 7241704 Original log message: Adding full bibliography for 7241704.cif. |
7241704.cif |
| 259711 | 2020-12-09 | cif/ Adding structures of 7241704 via cif-deposit CGI script. |
7241704.cif |
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Users of the data should acknowledge the original authors of the
structural data.