Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1549151
Preview
| Coordinates | 1549151.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C33 H35 B N2 |
|---|---|
| Calculated formula | C33 H35 B N2 |
| SMILES | n1c2ccc3c(B(c4c(C)cc(C)cc4C)c4c(C)cc(C)cc4C)ccc(N(C)C)c3c2ccc1 |
| Title of publication | Stabilising fleeting intermediates of stilbene photocyclization with amino-borane functionalisation: the rare isolation of persistent dihydrophenanthrenes and their [1,5] H-shift isomers. |
| Authors of publication | Shi, Yong-Gang; Mellerup, Soren K.; Yuan, Kang; Hu, Guo-Fei; Sauriol, Francoise; Peng, Tai; Wang, Nan; Chen, Pangkuan; Wang, Suning |
| Journal of publication | Chemical science |
| Year of publication | 2018 |
| Journal volume | 9 |
| Journal issue | 15 |
| Pages of publication | 3844 - 3855 |
| a | 22.112 ± 0.006 Å |
| b | 8.318 ± 0.002 Å |
| c | 15.429 ± 0.004 Å |
| α | 90° |
| β | 110.321 ± 0.008° |
| γ | 90° |
| Cell volume | 2661.2 ± 1.2 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1778 |
| Residual factor for significantly intense reflections | 0.0973 |
| Weighted residual factors for significantly intense reflections | 0.212 |
| Weighted residual factors for all reflections included in the refinement | 0.2474 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1549151.cif |
| 228811 | 2019-11-17 | cif/ Updating files of 1549141, 1549142, 1549143, 1549144, 1549145, 1549146, 1549147, 1549148, 1549149, 1549150, 1549151, 1549152 Original log message: Adding full bibliography for 1549141--1549152.cif. |
1549151.cif |
| 207136 | 2018-03-28 | cif/ Adding structures of 1549141, 1549142, 1549143, 1549144, 1549145, 1549146, 1549147, 1549148, 1549149, 1549150, 1549151, 1549152 via cif-deposit CGI script. |
1549151.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.