Information card for entry 4511300

Structure parameters

• Common name: Stanozolol / D-phenyllactic acid cocrystal
• Chemical name: (R)-2-hydroxy-3-phenylpropanoic acid compound with acetonitrile and (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 (1:1:2)
• Formula: C53 H77 N5 O5
• Calculated formula: C53 H77 N5 O5
• SMILES: CC#N.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.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.c1ccccc1C[C@H](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: 58.6098 ± 0.0012 Å
• b: 7.5624 ± 0.0002 Å
• c: 10.7139 ± 0.0004 Å
• α: 90°
• β: 97.989 ± 0.002°
• γ: 90°
• Cell volume: 4702.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.096
• Residual factor for significantly intense reflections: 0.0837
• Weighted residual factors for significantly intense reflections: 0.2139
• Weighted residual factors for all reflections included in the refinement: 0.2237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No