Information card for entry 2224340

Structure parameters

• Chemical name: (20<i>S</i>,2''<i>S</i>)-20-[4'-(3''-Hydroxy-2''-methylpropyl)-3'- methylisoxazol-5-yl]-5<i>β</i>-pregnan-3β,16β-diol
• Formula: C29 H47 N O4
• Calculated formula: C29 H47 N O4
• SMILES: C1C[C@@H](C[C@H]2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3C[C@@H]([C@@H]1[C@H](C)c1onc(c1C[C@H](C)CO)C)O)C)O
• Title of publication: (20<i>S</i>,2''<i>S</i>)-20-[4'-(3''-Hydroxy-2''-methylpropyl)-3'-methylisoxazol-5-yl]-5<i>{β</i>}-pregnan-3β,16β-diol
• Authors of publication: Hernández Linares, María-Guadalupe; Sandoval Ramírez, Jesús; Meza Reyes, Socorro; Montiel Smith, Sara; Bernès, Sylvain
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3265 - o3266
• a: 6.554 ± 0.0008 Å
• b: 30.131 ± 0.004 Å
• c: 7.1971 ± 0.001 Å
• α: 90°
• β: 98.5 ± 0.013°
• γ: 90°
• Cell volume: 1405.7 ± 0.3 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 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: 0.0499
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes