Information card for entry 2022617

Structure parameters

• Common name: Turinabol_2,2,2_trifluoroethanol_solvate
• Chemical name: 4-Chloro-17β-hydroxy-17α-methylandrosta-1,4-dien-3-one 2,2,2_trifluoroethanol hemisolvate
• Formula: C42 H57 Cl2 F3 O5
• Calculated formula: C42 H57 Cl2 F3 O5
• SMILES: ClC1=C2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@@]4(O)C)[C@]2(C=CC1=O)C.ClC1=C2[C@@]([C@@H]3[C@H]([C@H]4[C@@]([C@](O)(C)CC4)(CC3)C)CC2)(C=CC1=O)C.OCC(F)(F)F
• Title of publication: Solid forms and β-cyclodextrin complexation of turinabol
• Authors of publication: Turza, Alexandru; Ulici, Adelina; Muresan-Pop, Marieta; Borodi, Gheorghe
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 5
• Pages of publication: 305 - 313
• a: 10.3088 ± 0.0003 Å
• b: 12.9337 ± 0.0003 Å
• c: 29.6661 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3955.41 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes