Information card for entry 2022567

Structure parameters

• Common name: Etravirine dimethyl sulfoxide monosolvate
• Chemical name: 4-({6-Amino-5-bromo-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile dimethyl sulfoxide monosolvate
• Formula: C22 H21 Br N6 O2 S
• Calculated formula: C22 H21 Br N6 O2 S
• SMILES: Brc1c(nc(Nc2ccc(cc2)C#N)nc1Oc1c(cc(cc1C)C#N)C)N.O=S(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: 9.2801 ± 0.0006 Å
• b: 15.433 ± 0.0009 Å
• c: 17.1702 ± 0.0011 Å
• α: 90°
• β: 95.116 ± 0.006°
• γ: 90°
• Cell volume: 2449.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0807
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1838
• Weighted residual factors for all reflections included in the refinement: 0.2136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes