Information card for entry 2022570

Structure parameters

• Common name: Etravirine 1,4-dioxane 0.75-solvate
• Chemical name: 4-({6-Amino-5-bromo-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile 1,4-dioxane 0.75-solvate
• Formula: C23 H21 Br N6 O2.5
• Calculated formula: C23 H21 Br N6 O2.5
• 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: 8.7721 ± 0.0001 Å
• b: 22.3659 ± 0.0004 Å
• c: 23.6458 ± 0.0006 Å
• α: 90°
• β: 93.364 ± 0.002°
• γ: 90°
• Cell volume: 4631.22 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0808
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes