Information card for entry 4123291

Structure parameters

• Formula: C20 H28 S
• Calculated formula: C20 H28 S
• SMILES: S([C@]1([C@@H](CC[C@]2(C(=C)CCC[C@H]12)C)C)C)c1ccccc1.S([C@@]1([C@H](CC[C@@]2(C(=C)CCC[C@@H]12)C)C)C)c1ccccc1
• Title of publication: Constructing Quaternary Stereogenic Centers Using Tertiary Organocuprates and Tertiary Radicals. Total Synthesis of trans-Clerodane Natural Products.
• Authors of publication: Müller, Daniel S; Untiedt, Nicholas L.; Dieskau, André P; Lackner, Gregory L.; Overman, Larry E.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 2
• Pages of publication: 660 - 663
• a: 6.5518 ± 0.0005 Å
• b: 8.8908 ± 0.0007 Å
• c: 14.7525 ± 0.0011 Å
• α: 100.064 ± 0.001°
• β: 97.0692 ± 0.001°
• γ: 91.4296 ± 0.001°
• Cell volume: 838.74 ± 0.11 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No