Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1553216
Preview
| Coordinates | 1553216.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H17 Br2 N O4 |
|---|---|
| Calculated formula | C16 H17 Br2 N O4 |
| SMILES | Brc1cc2cc(Br)c1OCC=CCCC(=O)N[C@@H](C2)C(=O)OC |
| Title of publication | Exploiting ortho-substitution effect on formation of oxygen-containing [10]paracyclophane through ring-closing metathesis |
| Authors of publication | Yang, Li; Song, Liqiang; Huang, Chong; Huang, Mingzheng; Liu, Bo |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2016 |
| Journal volume | 3 |
| Journal issue | 3 |
| Pages of publication | 319 |
| a | 8.3327 ± 0.0007 Å |
| b | 9.5492 ± 0.0009 Å |
| c | 11.4501 ± 0.001 Å |
| α | 90° |
| β | 108.133 ± 0.009° |
| γ | 90° |
| Cell volume | 865.84 ± 0.14 Å3 |
| Cell temperature | 292.36 ± 0.1 K |
| Ambient diffraction temperature | 292.36 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0479 |
| Residual factor for significantly intense reflections | 0.0459 |
| Weighted residual factors for significantly intense reflections | 0.1264 |
| Weighted residual factors for all reflections included in the refinement | 0.129 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1553216.cif |
| 233709 | 2019-11-23 | cif/ Adding structures of 1553215, 1553216 via cif-deposit CGI script. |
1553216.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.