Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4514387
Preview
| Coordinates | 4514387.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H24 Br N O |
|---|---|
| Calculated formula | C26 H24 Br N O |
| SMILES | Brc1cc(/C=C/[C@H]2[C@H]([C@@H](C(=O)N(c3ccccc3)c3ccccc3)C)C2)ccc1 |
| Title of publication | Pd-Catalyzed Asymmetric Cyclopropanation Reaction of Acyclic Amides with Allyl and Polyenyl Carbonates. Experimental and Computational Studies for the Origin of Cyclopropane Formation |
| Authors of publication | Huang, Jian-Qiang; Liu, Wei; Zheng, Bao-Hui; Liu, Xiu Yan; Yang, Zhen; Ding, Chang-Hua; Li, Hao; Peng, Qian; Hou, Xue-Long |
| Journal of publication | ACS Catalysis |
| Year of publication | 2018 |
| Journal volume | 8 |
| Journal issue | 3 |
| Pages of publication | 1964 |
| a | 11.693 ± 0.004 Å |
| b | 6.314 ± 0.002 Å |
| c | 15.57 ± 0.005 Å |
| α | 90° |
| β | 103.875 ± 0.006° |
| γ | 90° |
| Cell volume | 1116 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0821 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for significantly intense reflections | 0.0956 |
| Weighted residual factors for all reflections included in the refinement | 0.1107 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.924 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4514387.cif |
| 227502 | 2019-11-12 | cif/ Updating files of 4514387, 4514388 Original log message: Adding full bibliography for 4514387--4514388.cif. |
4514387.cif |
| 206111 | 2018-02-04 | cif/ Adding structures of 4514387 via cif-deposit CGI script. |
4514387.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.