Information card for entry 2022616

Structure parameters

• Common name: Turinabol acetic acid solvate hydrate
• Chemical name: 4-Chloro-17β-hydroxy-17α-methylandrosta-1,4-dien-3-one acetic acid hemisolvate hemihydrate
• Formula: C42 H60 Cl2 O7
• Calculated formula: C42 H60 Cl2 O7
• 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: 10.70311 ± 0.0001 Å
• b: 10.70311 ± 0.0001 Å
• c: 68.7275 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7873.19 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes