Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1553236
Preview
| Coordinates | 1553236.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H14 Br N O3 S |
|---|---|
| Calculated formula | C16 H14 Br N O3 S |
| SMILES | BrC(C)C(c1ccccc1)N1C(=O)c2c(cccc2)S1(=O)=O |
| Title of publication | Visible-light promoted intermolecular halofunctionalization of alkenes with N-halogen saccharins |
| Authors of publication | Song, Lu; Luo, Sanzhong; Cheng, Jin-Pei |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2016 |
| Journal volume | 3 |
| Journal issue | 4 |
| Pages of publication | 447 |
| a | 8.3045 ± 0.0015 Å |
| b | 9.415 ± 0.002 Å |
| c | 11.19 ± 0.002 Å |
| α | 87.089 ± 0.01° |
| β | 73.797 ± 0.009° |
| γ | 70.74 ± 0.07° |
| Cell volume | 792.3 ± 0.4 Å3 |
| Cell temperature | 173.15 K |
| Ambient diffraction temperature | 173.15 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 | 0.0361 |
| Residual factor for significantly intense reflections | 0.0333 |
| Weighted residual factors for significantly intense reflections | 0.0834 |
| Weighted residual factors for all reflections included in the refinement | 0.085 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.152 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 233727 (current) | 2019-11-23 | cif/ Adding structures of 1553233, 1553234, 1553235, 1553236, 1553237 via cif-deposit CGI script. |
1553236.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.