Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4032503
Preview
Coordinates | 4032503.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C21 H17 N3 |
---|---|
Calculated formula | C21 H17 N3 |
SMILES | C(c1ccccc1)(c1ccccc1)n1c(cnn1)c1ccccc1 |
Title of publication | From 1-Sulfonyl-4-aryl-1,2,3-triazoles to 1-Allenyl-5-aryl-1,2,3-triazoles. |
Authors of publication | Huang, Kai; Sheng, Guorong; Lu, Ping; Wang, Yanguang |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2017 |
Journal volume | 82 |
Journal issue | 10 |
Pages of publication | 5294 - 5300 |
a | 9.7574 ± 0.0007 Å |
b | 9.8733 ± 0.0008 Å |
c | 10.1948 ± 0.0009 Å |
α | 74.937 ± 0.003° |
β | 61.753 ± 0.002° |
γ | 76.281 ± 0.002° |
Cell volume | 827.9 ± 0.12 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 3 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1122 |
Residual factor for significantly intense reflections | 0.0545 |
Weighted residual factors for significantly intense reflections | 0.1155 |
Weighted residual factors for all reflections included in the refinement | 0.1624 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
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/4032503.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.