Information card for entry 1508008

Structure parameters

• Formula: C15 H20 O2
• Calculated formula: C15 H20 O2
• SMILES: O(C)C(=O)c1ccc(cc1)[C@H]1C[C@H](CCC1)C.O(C)C(=O)c1ccc(cc1)[C@@H]1C[C@@H](CCC1)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: 15.7972 ± 0.0005 Å
• b: 6.3827 ± 0.0002 Å
• c: 26.214 ± 0.0008 Å
• α: 90°
• β: 96.5673 ± 0.0019°
• γ: 90°
• Cell volume: 2625.78 ± 0.14 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0854
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1541
• Weighted residual factors for all reflections included in the refinement: 0.1739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No