Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4125939
Preview
Coordinates | 4125939.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C26 H32 B N3 O4 S |
---|---|
Calculated formula | C26 H32 B N3 O4 S |
SMILES | S(=O)(=O)(c1ccc(cc1)C)N1CC(=C(c2ccc(C(=O)OC)cc2)C(C1)C)[BH2]=C1N(C=CN1C)C |
Title of publication | Radical Borylation/Cyclization Cascade of 1,6-Enynes for the Synthesis of Boron-Handled Hetero- and Carbocycles. |
Authors of publication | Ren, Shi-Chao; Zhang, Feng-Lian; Qi, Jing; Huang, Yun-Shuai; Xu, Ai-Qing; Yan, Hong-Yi; Wang, Yi-Feng |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2017 |
Journal volume | 139 |
Journal issue | 17 |
Pages of publication | 6050 - 6053 |
a | 43.847 ± 0.0008 Å |
b | 7.6507 ± 0.0001 Å |
c | 16.1916 ± 0.0003 Å |
α | 90° |
β | 97.673 ± 0.002° |
γ | 90° |
Cell volume | 5383 ± 0.16 Å3 |
Cell temperature | 291 ± 2 K |
Ambient diffraction temperature | 291 ± 2 K |
Number of distinct elements | 6 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0904 |
Residual factor for significantly intense reflections | 0.0708 |
Weighted residual factors for significantly intense reflections | 0.1931 |
Weighted residual factors for all reflections included in the refinement | 0.2084 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4125939.html
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.