Information card for entry 4503624

Structure parameters

• Common name: mestanolone salicylic acid 1:1 cocrystal
• Chemical name: 17B-hydroxy-17A-methyl-5A-androstan-3-one salicylic acid
• Formula: C27 H38 O5
• Calculated formula: C27 H38 O5
• SMILES: O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@]2(O)C)C)C.O=C(O)c1c(O)cccc1
• Title of publication: Cocrystal Screening of Stanolone and Mestanolone Using Slurry Crystallization
• Authors of publication: Takata, Noriyuki; Shiraki, Koji; Takano, Ryusuke; Hayashi, Yoshiki; Terada, Katsuhide
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 8
• Pages of publication: 3032
• a: 13.7783 ± 0.0008 Å
• b: 22.924 ± 0.0016 Å
• c: 7.719 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2438.1 ± 0.3 ų
• Cell temperature: 298.1 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No