Information card for entry 4518257

Structure parameters

• Formula: C19 H26 O2
• Calculated formula: C19 H26 O2
• SMILES: O1[C@@H]2[C@H]1C(=O)[C@]1(CC[C@H]3[C@@H](CC[C@@H]4[C@]3(C)CC=CC4)[C@H]21)C
• Title of publication: Synthesis and Biological Evaluations of Electrophilic Steroids Inspired by the Taccalonolides
• Authors of publication: Clanton, Nicholas A.; Hastings, Shayne D.; Foultz, Griffin B.; Contreras, Julie A.; Yee, Samantha S.; Arman, Hadi D.; Risinger, April L.; Frantz, Doug E.
• Journal of publication: ACS Medicinal Chemistry Letters
• Year of publication: 2020
• a: 9.1412 ± 0.0002 Å
• b: 9.1412 ± 0.0002 Å
• c: 18.5205 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1547.6 ± 0.07 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 3
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No