Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7160841
Preview
| Coordinates | 7160841.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H14 F3 N O2 S |
|---|---|
| Calculated formula | C17 H14 F3 N O2 S |
| Title of publication | Visible-Light-Induced Radical Trifluoromethylation/Cyclization of Alkynes: Synthesis of CF3-Containing Dioxodibenzothiazepines |
| Authors of publication | Chen, Xiaoyu; Geng, Yang; Liu, Pan; Wu, Zhiyong; Zou, Dapeng; Wu, Yangjie; Wu, Yusheng |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2025 |
| a | 7.841 ± 0.0004 Å |
| b | 9.9763 ± 0.0005 Å |
| c | 10.816 ± 0.0006 Å |
| α | 90.279 ± 0.004° |
| β | 101.789 ± 0.005° |
| γ | 106.79 ± 0.005° |
| Cell volume | 791.07 ± 0.08 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0489 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.1041 |
| Weighted residual factors for all reflections included in the refinement | 0.1091 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| 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 |
|---|---|---|---|
| 303209 (current) | 2025-11-06 | cif/ Adding structures of 7160841 via cif-deposit CGI script. |
7160841.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.