Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4507574
Preview
Coordinates | 4507574.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | (4S)-6-Chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-2,4-dihydro-1H-3,1- benzoxazin-2-one 1,2-bis(4-pyridyl)ethene cocrystal |
---|---|
Formula | C40 H28 Cl2 F6 N4 O4 |
Calculated formula | C39.99 H28 Cl2 F6 N4 O4 |
Title of publication | Toward Novel Solid-State Forms of the Anti-HIV Drug Efavirenz: From Low Screening Success to Cocrystals Engineering Strategies and Discovery of a New Polymorph |
Authors of publication | de Melo, Ariane Carla Campos; de Amorim, Isadora Ferreira; Cirqueira, Marilia de Lima; Martins, Felipe Terra |
Journal of publication | Crystal Growth & Design |
Year of publication | 2013 |
Journal volume | 13 |
Journal issue | 4 |
Pages of publication | 1558 |
a | 5.1586 ± 0.0006 Å |
b | 8.9072 ± 0.0009 Å |
c | 20.768 ± 0.002 Å |
α | 86.317 ± 0.007° |
β | 86.355 ± 0.007° |
γ | 73.313 ± 0.007° |
Cell volume | 911.17 ± 0.17 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 6 |
Space group number | 1 |
Hermann-Mauguin space group symbol | P 1 |
Hall space group symbol | P 1 |
Residual factor for all reflections | 0.0905 |
Residual factor for significantly intense reflections | 0.078 |
Weighted residual factors for significantly intense reflections | 0.1984 |
Weighted residual factors for all reflections included in the refinement | 0.2095 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
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/4507574.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.