Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2021526
Preview
Coordinates | 2021526.cif |
---|---|
Structure factors | 2021526.hkl |
Original IUCr paper | HTML |
Chemical name | 2-Fluoro-<i>N</i>-(3-methylsulfanyl-1<i>H</i>-1,2,4-triazol-5-yl)benzamide |
---|---|
Formula | C10 H9 F N4 O S |
Calculated formula | C10 H9 F N4 O S |
SMILES | S(C)c1n[nH]c(n1)NC(=O)c1c(F)cccc1 |
Title of publication | Catalyst- and solvent-free synthesis of 2-fluoro-<i>N</i>-(3-methylsulfanyl-1<i>H</i>-1,2,4-triazol-5-yl)benzamide through a microwave-assisted Fries rearrangement: X-ray structural and theoretical studies |
Authors of publication | Moreno-Fuquen, Rodolfo; Arango-Daraviña, Kevin; Becerra, Diana; Castillo, Juan-Carlos; Kennedy, Alan R.; Macías, Mario A. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2019 |
Journal volume | 75 |
Journal issue | 3 |
a | 5.0509 ± 0.0011 Å |
b | 26.64 ± 0.005 Å |
c | 8.0251 ± 0.0016 Å |
α | 90° |
β | 94.12 ± 0.02° |
γ | 90° |
Cell volume | 1077 ± 0.4 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.1032 |
Residual factor for significantly intense reflections | 0.0711 |
Weighted residual factors for significantly intense reflections | 0.2253 |
Weighted residual factors for all reflections included in the refinement | 0.2371 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.103 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
213850 (current) | 2019-02-26 | cif/ hkl/ Adding structures of 2021525, 2021526 via cif-deposit CGI script. |
2021526.cif 2021526.hkl |
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.