Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4508965
Preview
Coordinates | 4508965.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 H11 F3 N4 O S |
---|---|
Calculated formula | C18 H11 F3 N4 O S |
SMILES | s1c(nc2c1cccc2Oc1ncnc(c1)c1ccc(cc1)C(F)(F)F)N |
Title of publication | Drug Substance and Former Structure Property Relationships in 15 Diverse Pharmaceutical Co-Crystals |
Authors of publication | Stanton, Mary K.; Tufekcic, Sunita; Morgan, Carrie; Bak, Annette |
Journal of publication | Crystal Growth & Design |
Year of publication | 2009 |
Journal volume | 9 |
Journal issue | 3 |
Pages of publication | 1344 |
a | 9.8621 ± 0.0015 Å |
b | 12.9579 ± 0.0019 Å |
c | 13.5512 ± 0.0019 Å |
α | 98.915 ± 0.003° |
β | 90.638 ± 0.003° |
γ | 93.451 ± 0.003° |
Cell volume | 1707.3 ± 0.4 Å3 |
Cell temperature | 193 ± 2 K |
Ambient diffraction temperature | 193 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0996 |
Residual factor for significantly intense reflections | 0.0552 |
Weighted residual factors for significantly intense reflections | 0.1401 |
Weighted residual factors for all reflections included in the refinement | 0.1606 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.969 |
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/4508965.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.