Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4037435
Preview
| Coordinates | 4037435.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H17 Br |
|---|---|
| Calculated formula | C24 H17 Br |
| SMILES | Brc1ccc(cc1)C1=C2Cc3ccccc3C2=C(C1)c1ccccc1 |
| Title of publication | N-Heterocyclic Carbene/Lewis Acid Dual Catalysis for the Divergent Construction of Enantiopure Bridged Lactones and Fused Indenes. |
| Authors of publication | Wang, Zhan-Yong; Ding, Ya-Li; Li, Shi-Ning; Cheng, Ying |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2016 |
| Journal volume | 81 |
| Journal issue | 23 |
| Pages of publication | 11871 - 11881 |
| a | 19.517 ± 0.008 Å |
| b | 11.699 ± 0.005 Å |
| c | 7.487 ± 0.003 Å |
| α | 90° |
| β | 93.387 ± 0.007° |
| γ | 90° |
| Cell volume | 1706.5 ± 1.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0751 |
| Residual factor for significantly intense reflections | 0.0701 |
| Weighted residual factors for significantly intense reflections | 0.1788 |
| Weighted residual factors for all reflections included in the refinement | 0.1807 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.3 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4037435.cif |
| 236138 | 2019-11-24 | cif/ Adding structures of 4037435 via cif-deposit CGI script. |
4037435.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.