Information card for entry 4119027

Structure parameters

• Formula: C24 H34 O2
• Calculated formula: C24 H34 O2
• SMILES: O(c1cc2c([C@]3([C@H](CC2)[C@@]2([C@@H](CC3)[C@@H](CCC2)C=C)C)C)c(OC)c1)C
• Title of publication: Iridium-Catalyzed Enantioselective Polyene Cyclization
• Authors of publication: Michael A. Schafroth; David Sarlah; Simon Krautwald; Erick M. Carreira
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 20276 - 20278
• a: 13.0071 ± 0.0007 Å
• b: 6.7819 ± 0.0004 Å
• c: 22.038 ± 0.0015 Å
• α: 90°
• β: 93.132 ± 0.002°
• γ: 90°
• Cell volume: 1941.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No