Information card for entry 1508009

Structure parameters

• Formula: C34 H52 O
• Calculated formula: C34 H52 O
• SMILES: O(C)c1ccc(cc1)[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(CC1)C)CC[C@]1([C@H]3CC[C@@H]1[C@@H](CCCC(C)C)C)C
• Title of publication: Highly diastereoselective Csp₃-Csp₂ Negishi cross-coupling with 1,2-, 1,3- and 1,4-substituted cycloalkylzinc compounds.
• Authors of publication: Thaler, Tobias; Haag, Benjamin; Gavryushin, Andrei; Schober, Katrin; Hartmann, Evelyn; Gschwind, Ruth M.; Zipse, Hendrik; Mayer, Peter; Knochel, Paul
• Journal of publication: Nature chemistry
• Year of publication: 2010
• Journal volume: 2
• Journal issue: 2
• Pages of publication: 125 - 130
• a: 16.2591 ± 0.0005 Å
• b: 9.4526 ± 0.0003 Å
• c: 18.8939 ± 0.0005 Å
• α: 90°
• β: 95.508 ± 0.0018°
• γ: 90°
• Cell volume: 2890.41 ± 0.15 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.07
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No