Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4131596
Preview
| Coordinates | 4131596.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H24 Br N O S |
|---|---|
| Calculated formula | C17 H24 Br N O S |
| SMILES | Brc1ccc([C@H]2C[C@H](NS(C(C)(C)C)=O)CC=CC2)cc1 |
| Title of publication | New Class of Anion-Accelerated Amino-Cope Rearrangements as Gateway to Diverse Chiral Structures. |
| Authors of publication | Chogii, Isaac; Das, Pradipta; Fell, Jason S.; Scott, Kevin A.; Crawford, Mark N.; Houk, K. N.; Njardarson, Jon T. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 37 |
| Pages of publication | 13141 - 13146 |
| a | 5.7214 ± 0.0003 Å |
| b | 9.7243 ± 0.0006 Å |
| c | 31.378 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1745.77 ± 0.18 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 6 |
| 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 | 0.0557 |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for significantly intense reflections | 0.1117 |
| Weighted residual factors for all reflections included in the refinement | 0.1137 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.147 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4131596.cif |
| 241773 | 2019-11-25 | cif/ Adding structures of 4131596 via cif-deposit CGI script. |
4131596.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.