Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2234971
Preview
Coordinates | 2234971.cif |
---|---|
Original IUCr paper | HTML |
External links | ChemSpider |
Chemical name | (5-Benzoyl-2-methyl-4-{[1-(pyridin-4-yl)-1<i>H</i>-1,2,3-triazol-4- yl]methoxy}-1-benzofuran-7-yl)(phenyl)methanone |
---|---|
Formula | C31 H22 N4 O4 |
Calculated formula | C31 H22 N4 O4 |
SMILES | n1(nnc(COc2c(cc(c3oc(cc23)C)C(=O)c2ccccc2)C(=O)c2ccccc2)c1)c1ccncc1 |
Title of publication | (5-Benzoyl-2-methyl-4-{[1-(pyridin-4-yl)-1<i>H</i>-1,2,3-triazol-4-yl]methoxy}-1-benzofuran-7-yl)(phenyl)methanone |
Authors of publication | Zhang, Xiao-qin; Zhang, Hai-Liang; Dong, Zhu-Yong; Qian, Qiang; Wang, Yu-Guang |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2012 |
Journal volume | 68 |
Journal issue | 6 |
Pages of publication | o1916 |
a | 10.11 ± 0.02 Å |
b | 10.87 ± 0.03 Å |
c | 11.64 ± 0.03 Å |
α | 94.73 ± 0.04° |
β | 92.07 ± 0.03° |
γ | 92.05 ± 0.04° |
Cell volume | 1273 ± 5 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.102 |
Residual factor for significantly intense reflections | 0.0529 |
Weighted residual factors for significantly intense reflections | 0.1522 |
Weighted residual factors for all reflections included in the refinement | 0.2003 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.845 |
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/2234971.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.