Information card for entry 4123031

Structure parameters

• Formula: C26 H41 N O4 S
• Calculated formula: C26 H41 N O4 S
• SMILES: S(=O)(=O)(N1C[C@@]2(C[C@@]2(C1)CC1(OCCO1)C)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C
• Title of publication: Construction of Enantioenriched [3.1.0] Bicycles via a Ruthenium-Catalyzed Asymmetric Redox Bicycloisomerization Reaction.
• Authors of publication: Trost, Barry M.; Ryan, Michael C.; Rao, Meera; Markovic, Tim Z.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Pages of publication: 141203130348009
• a: 5.8864 ± 0.0003 Å
• b: 9.254 ± 0.0006 Å
• c: 12.6617 ± 0.0007 Å
• α: 104.549 ± 0.002°
• β: 95.9357 ± 0.0014°
• γ: 105.233 ± 0.0015°
• Cell volume: 633.46 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.025
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0627
• Weighted residual factors for all reflections included in the refinement: 0.0628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No