Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7204522
Preview
Coordinates | 7204522.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Formula | C18 H15 N3 S |
---|---|
Calculated formula | C18 H15 N3 S |
SMILES | S1[C@@]2(N(N=C1c1ccccc1)CC[C@@H]2C#N)c1ccccc1.S1[C@]2(N(N=C1c1ccccc1)CC[C@H]2C#N)c1ccccc1 |
Title of publication | A new tricyclic ring and a nitrogen???sulfur analogue of the tri-pentagon bowl: cycloaddition reactions of the unstablised 1,3,4-thiadiazolium-3-methanide 1,3-dipole: steric influences on the endo-effect: substituted pyrrolo[2,1-b]-1,3,4-thiadiazole systems: azolium 1,3-dipoles |
Authors of publication | Butler, Richard N.; Smyth, Georgina M.; McArdle, Patrick; Cunningham, Desmond |
Journal of publication | Journal of the Chemical Society, Perkin Transactions 1 |
Year of publication | 2002 |
Journal issue | 24 |
Pages of publication | 2851 |
a | 12.4385 ± 0.0019 Å |
b | 6.0956 ± 0.0011 Å |
c | 20.623 ± 0.004 Å |
α | 90° |
β | 102.514 ± 0.013° |
γ | 90° |
Cell volume | 1526.5 ± 0.5 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 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 | 0.0391 |
Residual factor for significantly intense reflections | 0.0354 |
Weighted residual factors for significantly intense reflections | 0.0831 |
Weighted residual factors for all reflections included in the refinement | 0.0846 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.156 |
Diffraction radiation wavelength | 0.71069 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/7204522.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.