Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4130587
Preview
| Coordinates | 4130587.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H19 Br N2 O3 |
|---|---|
| Calculated formula | C22 H19 Br N2 O3 |
| SMILES | Brc1ccc(n2nc(c3[C@@H](C(=C(Oc23)C)C(=O)OC)c2ccccc2)C)cc1 |
| Title of publication | Amine-Catalyzed Asymmetric (3 + 3) Annulations of β'-Acetoxy Allenoates: Enantioselective Synthesis of 4H-Pyrans. |
| Authors of publication | Ni, Chunjie; Tong, Xiaofeng |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 25 |
| Pages of publication | 7872 - 7875 |
| a | 14.7436 ± 0.0011 Å |
| b | 20.14 ± 0.0012 Å |
| c | 27.3915 ± 0.0019 Å |
| α | 90° |
| β | 104.347 ± 0.005° |
| γ | 90° |
| Cell volume | 7879.9 ± 0.9 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0872 |
| Residual factor for significantly intense reflections | 0.0686 |
| Weighted residual factors for significantly intense reflections | 0.1658 |
| Weighted residual factors for all reflections included in the refinement | 0.1809 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
4130587.cif |
| 240987 | 2019-11-25 | cif/ Adding structures of 4130587 via cif-deposit CGI script. |
4130587.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.