Information card for entry 4507575

Structure parameters

• Chemical name: (4S)-6-Chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-2,4-dihydro-1H-3,1- benzoxazin-2-one 1,2-bis(4-pyridyl)ethane cocrystal
• Formula: C40 H30 Cl2 F6 N4 O4
• Calculated formula: C40 H30 Cl2 F6 N4 O4
• Title of publication: Toward Novel Solid-State Forms of the Anti-HIV Drug Efavirenz: From Low Screening Success to Cocrystals Engineering Strategies and Discovery of a New Polymorph
• Authors of publication: de Melo, Ariane Carla Campos; de Amorim, Isadora Ferreira; Cirqueira, Marilia de Lima; Martins, Felipe Terra
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 4
• Pages of publication: 1558
• a: 5.3101 ± 0.0004 Å
• b: 8.6465 ± 0.0005 Å
• c: 20.705 ± 0.0014 Å
• α: 84.956 ± 0.004°
• β: 85.946 ± 0.004°
• γ: 74.581 ± 0.004°
• Cell volume: 911.77 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• 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: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No