Information card for entry 4102336

Structure parameters

• Common name: Marek-51 (Bishu)
• Formula: C18 H26 O3
• Calculated formula: C18 H26 O3
• SMILES: O[C@@]([C@@](C=C)(CC)CCCC)(c1ccc(cc1)C(=O)O)C.O[C@]([C@](C=C)(CC)CCCC)(c1ccc(cc1)C(=O)O)C
• Title of publication: Highly Diastereoselective Preparation of Homoallylic Alcohols Containing Two Contiguous Quaternary Stereocenters in Acyclic Systems from Simple Terminal Alkynes
• Authors of publication: Bishnu Dutta; Noga Gilboa; Ilan Marek
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 5588 - 5589
• a: 7.242 ± 0.001 Å
• b: 7.939 ± 0.002 Å
• c: 14.711 ± 0.003 Å
• α: 91.26 ± 0.02°
• β: 90.96 ± 0.02°
• γ: 95.55 ± 0.03°
• Cell volume: 841.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1266
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1543
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No