Information card for entry 2022614

Structure parameters

• Common name: Turinabol hemihydrate
• Chemical name: 4-Chloro-17β-hydroxy-17α-methylandrosta-1,4-dien-3-one hemihydrate
• Formula: C20 H28 Cl O2.5
• Calculated formula: C20 H28 Cl O2.5
• SMILES: ClC1=C2[C@@]([C@@H]3[C@H]([C@H]4[C@]([C@@](O)(CC4)C)(C)CC3)CC2)(C=CC1=O)C.O
• 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: 10.5989 ± 0.0001 Å
• b: 10.5989 ± 0.0001 Å
• c: 28.4478 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2767.58 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes