Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4029016
Preview
Coordinates | 4029016.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C15 H11 N3 O S |
---|---|
Calculated formula | C15 H11 N3 O S |
SMILES | s1c(c(c(c1N(C)C)C(=O)c1ccccc1)C#N)C#N |
Title of publication | DDQ-Mediated Oxidative Coupling: An Approach to 2,3-Dicyanofuran (Thiophene). |
Authors of publication | Wang, Zheng-Lin; Li, Hong-Liang; Ge, Li-Shi; An, Xing-Lan; Zhang, Zi-Gang; Luo, Xiaoyan; Fossey, John S.; Deng, Wei-Ping |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2014 |
Journal volume | 79 |
Journal issue | 3 |
Pages of publication | 1156 |
a | 8.1738 ± 0.0011 Å |
b | 21.296 ± 0.003 Å |
c | 8.4023 ± 0.0011 Å |
α | 90° |
β | 109.477 ± 0.003° |
γ | 90° |
Cell volume | 1378.9 ± 0.3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0635 |
Residual factor for significantly intense reflections | 0.0573 |
Weighted residual factors for significantly intense reflections | 0.1382 |
Weighted residual factors for all reflections included in the refinement | 0.1445 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
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/4029016.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.