Information card for entry 2242410

Structure parameters

• Chemical name: (20<i>S</i>)-21-[4-(2-Hydroxypropan-2-yl)-1<i>H</i>-1,2,3-triazol-4-yl]-20-(4-methylpentyl)-5-pregnen-3β-ol
• Formula: C32 H53 N3 O2
• Calculated formula: C32 H53 N3 O2
• Title of publication: Crystal structure of (20<i>S</i>)-21-[4-(2-hydroxypropan-2-yl)-1<i>H</i>-1,2,3-triazol-4-yl]-20-(4-methylpentyl)-5-pregnen-3β-ol with an unknown solvate
• Authors of publication: Santalla, Hugo; Argibay, Saray
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 4
• Pages of publication: 465 - 468
• a: 20.113 ± 0.0015 Å
• b: 10.3898 ± 0.0007 Å
• c: 15.5934 ± 0.0012 Å
• α: 90°
• β: 97.452 ± 0.002°
• γ: 90°
• Cell volume: 3231 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0471
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No