Information card for entry 4511301

Structure parameters

• Common name: Stanozolol / malonic acid cocrystal
• Chemical name: (1S,10aS,12aS)-1,10a,12a-trimethyl-1,2,3,3a,3b,4,5,5a,6,8,10,10a,10b,11,12,12a-hexadecahydrocyclopenta[5,6]naphtho[1,2-f]indazol-1-ol malonic acid
• Formula: C24 H36 N2 O5
• Calculated formula: C24 H36 N2 O5
• SMILES: [C@@]12([C@@H](CC[C@@H]3[C@@H]1CC[C@]1([C@H]3CC[C@@]1(O)C)C)Cc1n[nH]cc1C2)C.OC(=O)CC(=O)O
• Title of publication: How Cocrystallization Affects Solid-State Tautomerism: Stanozolol Case Study
• Authors of publication: Tilborg, Anaëlle; Springuel, Géraldine; Norberg, Bernadette; Wouters, Johan; Leyssens, Tom
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 3408
• a: 10.6644 ± 0.0007 Å
• b: 7.2335 ± 0.0005 Å
• c: 15.0947 ± 0.001 Å
• α: 90°
• β: 106.016 ± 0.007°
• γ: 90°
• Cell volume: 1119.22 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No