Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2022569
Preview
Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 2022569.cif |
---|---|
Structure factors | 2022569.hkl |
Original IUCr paper | HTML |
Common name | Etravirine dimethylacetamide monosolvate |
---|---|
Chemical name | 4-({6-Amino-5-bromo-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile dimethylacetamide monosolvate |
Formula | C24 H24 Br N7 O2 |
Calculated formula | C24 H24 Br N7 O2 |
SMILES | Brc1c(Oc2c(cc(cc2C)C#N)C)nc(nc1N)Nc1ccc(C#N)cc1.O=C(N(C)C)C |
Title of publication | New solvates and a salt of the anti-HIV compound etravirine |
Authors of publication | Muresan-Pop, Marieta; Macavei, Sergiu; Turza, Alexandru; Borodi, Gheorghe |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2021 |
Journal volume | 77 |
Journal issue | 11 |
Pages of publication | 698 - 706 |
a | 8.8344 ± 0.0004 Å |
b | 11.2114 ± 0.0007 Å |
c | 13.3205 ± 0.0008 Å |
α | 100.065 ± 0.005° |
β | 98.949 ± 0.004° |
γ | 96.828 ± 0.004° |
Cell volume | 1268.67 ± 0.13 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0625 |
Residual factor for significantly intense reflections | 0.0514 |
Weighted residual factors for significantly intense reflections | 0.1396 |
Weighted residual factors for all reflections included in the refinement | 0.1552 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2022569.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.