Information card for entry 1503620

Structure parameters

• Formula: C20 H30 O5
• Calculated formula: C20 H30 O5
• SMILES: O=C1O[C@H](CC1)[C@H](O)CC[C@@](O)(C[C@H](COCc1ccccc1)C)C
• Title of publication: Mukaiyama-Michael reactions with acrolein and methacrolein: a catalytic enantioselective synthesis of the c17-c28 fragment of pectenotoxins.
• Authors of publication: Kemppainen, Eeva K.; Sahoo, Gokarneswar; Valkonen, Arto; Pihko, Petri M.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 4
• Pages of publication: 1086 - 1089
• a: 6.03188 ± 0.00017 Å
• b: 12.4097 ± 0.0004 Å
• c: 25.1549 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1882.94 ± 0.09 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No