Information card for entry 4511302

Structure parameters

• Common name: Stanozolol / 6-hydroxy-2-naphthoic acid
• Chemical name: 1S,10aS,12aS)-1,10a,12a-trimethyl- 1,2,3,3a,3b,4,5,5a,6,7,10,10a,10b,11,12,12a- hexadecahydrocyclopenta[5,6]naphtho[1,2-f]indazol-1-ol 6-hydroxy-2-naphthoic acid
• Formula: C32 H40 N2 O4
• Calculated formula: C32 H40 N2 O4
• SMILES: c1c2C[C@@]3([C@H]4CC[C@@]5([C@@](CC[C@H]5[C@@H]4CC[C@H]3Cc2[nH]n1)(C)O)C)C.c1(ccc2cc(ccc2c1)C(=O)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: 7.953 ± 0.0006 Å
• b: 8.6403 ± 0.0007 Å
• c: 10.4582 ± 0.0007 Å
• α: 83.337 ± 0.006°
• β: 86.973 ± 0.006°
• γ: 75.431 ± 0.007°
• Cell volume: 690.63 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No