Information card for entry 2022571

Structure parameters

• Common name: Etravirinium oxalate
• Chemical name: 6-Amino-5-bromo-4-(4-cyano-2,6-dimethylphenoxy)-2-[(4-cyanophenyl)amino]pyrimidin-1-ium hemioxalate
• Formula: C21 H16 Br N6 O3
• Calculated formula: C21 H16 Br N6 O3
• 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: 15.5664 ± 0.0006 Å
• b: 15.3769 ± 0.0007 Å
• c: 18.4445 ± 0.0008 Å
• α: 90°
• β: 109.359 ± 0.004°
• γ: 90°
• Cell volume: 4165.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0721
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 0.876
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes