Information card for entry 2022569

Structure parameters

• Common name: Etravirine dimethylacetamide monosolvate
• Chemical name: 4-({6-Amino-5-bromo-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile dimethylacetamide monosolvate
• Formula: C24 H24 Br N7 O2
• Calculated formula: C24 H24 Br N7 O2
• SMILES: Brc1c(Oc2c(cc(cc2C)C#N)C)nc(nc1N)Nc1ccc(C#N)cc1.O=C(N(C)C)C
• 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: 8.8344 ± 0.0004 Å
• b: 11.2114 ± 0.0007 Å
• c: 13.3205 ± 0.0008 Å
• α: 100.065 ± 0.005°
• β: 98.949 ± 0.004°
• γ: 96.828 ± 0.004°
• Cell volume: 1268.67 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.1552
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes