Information card for entry 2212521

Structure parameters

• Chemical name: 17α-Ethynyl-17β-hydroxyandrosta-1,4-diene-3-one
• Formula: C21 H26 O2
• Calculated formula: C21 H26 O2
• SMILES: O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@]2(O)C#C)C)C
• Title of publication: 17α-Ethynyl-17β-hydroxyandrosta-1,4-dien-3-one
• Authors of publication: Liu-Qing Sheng; Wan-Gen Liang; Gang Chen; Hua-Feng Shen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1182 - o1183
• a: 6.48 ± 0.003 Å
• b: 20.758 ± 0.008 Å
• c: 6.697 ± 0.003 Å
• α: 90°
• β: 107.777 ± 0.005°
• γ: 90°
• Cell volume: 857.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes