Information card for entry 1557814

Structure parameters

• Common name: doravirine
• Chemical name: 3-Chloro-5-({1-[(4-methyl-5-oxo-4,5-dihydro-1H -1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl) -1,2-dihydropyridin-3-yl}oxy)benzonitrile
• Formula: C17 H11 Cl F3 N5 O3
• Calculated formula: C17 H11 Cl F3 N5 O3
• SMILES: n1(c(=O)c(Oc2cc(Cl)cc(C#N)c2)c(C(F)(F)F)cc1)CC1=NNC(=O)N1C
• Title of publication: Interpreting <i>in vitro</i> Release Performance from Long-Acting Parenteral Nanosuspensions using USP-4 Dissolution and Spectroscopic Techniques.
• Authors of publication: Rudd, Nathan D.; Reibarkh, Mikhail; Fang, Rui; Mittal, Sachin; Walsh, Paul L.; Brunskill, Andrew P. J.; Forrest, William P.
• Journal of publication: Molecular pharmaceutics
• Year of publication: 2020
• a: 7.9899 ± 0.0005 Å
• b: 10.1223 ± 0.0006 Å
• c: 11.6441 ± 0.0007 Å
• α: 101.878 ± 0.002°
• β: 104.712 ± 0.002°
• γ: 97.38 ± 0.002°
• Cell volume: 874.95 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0426
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No