Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4132289
Preview
| Coordinates | 4132289.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H28 N2 O2 S |
|---|---|
| Calculated formula | C23 H28 N2 O2 S |
| SMILES | S(=O)(=O)(N1N=C(C[C@]1(C)[C@H](CC)C=C)c1ccc(cc1)C)c1ccc(C)cc1 |
| Title of publication | Asymmetric Aza-Wacker-Type Cyclization of N-Ts Hydrazine-Tethered Tetrasubstituted Olefins: Synthesis of Pyrazolines Bearing One Quaternary or Two Vicinal Stereocenters. |
| Authors of publication | Kou, Xuezhen; Shao, Qihang; Ye, Chenghao; Yang, Guoqiang; Zhang, Wanbin |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 24 |
| Pages of publication | 7587 - 7597 |
| a | 34.1594 ± 0.0008 Å |
| b | 8.4566 ± 0.0002 Å |
| c | 15.1869 ± 0.0003 Å |
| α | 90° |
| β | 91.752 ± 0.001° |
| γ | 90° |
| Cell volume | 4385.03 ± 0.17 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0395 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.0935 |
| Weighted residual factors for all reflections included in the refinement | 0.097 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 242286 (current) | 2019-11-26 | cif/ Adding structures of 4132289 via cif-deposit CGI script. |
4132289.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.