Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7122208
Preview
| Coordinates | 7122208.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H22 Br F3 N2 O3 S |
|---|---|
| Calculated formula | C25 H22 Br F3 N2 O3 S |
| Title of publication | Catalyst-free geminal aminofluorination of ortho-sulfonamide-tethered alkylidenecyclopropanes via a Wagner-Meerwein rearrangement. |
| Authors of publication | Fan, Xing; Wang, Qiang; Wei, Yin; Shi, Min |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2018 |
| Journal volume | 54 |
| Journal issue | 74 |
| Pages of publication | 10503 - 10506 |
| a | 14.399 ± 0.002 Å |
| b | 9.6415 ± 0.0016 Å |
| c | 17.024 ± 0.003 Å |
| α | 90° |
| β | 93.004 ± 0.004° |
| γ | 90° |
| Cell volume | 2360.2 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.068 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.1007 |
| Weighted residual factors for all reflections included in the refinement | 0.1112 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7122208.cif |
| 228203 | 2019-11-17 | cif/ Updating files of 7122207, 7122208, 7122209 Original log message: Adding full bibliography for 7122207--7122209.cif. |
7122208.cif |
| 210026 | 2018-08-22 | cif/ Adding structures of 7122207, 7122208, 7122209 via cif-deposit CGI script. |
7122208.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.