Information card for entry 1506038

Structure parameters

• Formula: C20 H24 O4
• Calculated formula: C20 H24 O4
• SMILES: O([C@H]([C@@](O)([C@@H](C)C(=O)OCC)c1ccccc1)c1ccccc1)C.O([C@@H]([C@](O)([C@H](C)C(=O)OCC)c1ccccc1)c1ccccc1)C
• Title of publication: High chelation control of three contiguous stereogenic centers in the Reformatsky reactions of indium enolates with alpha-hydroxy ketones: unexpected stereochemistry of lactone formation.
• Authors of publication: Babu, Srinivasarao Arulananda; Yasuda, Makoto; Okabe, Yuji; Shibata, Ikuya; Baba, Akio
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 14
• Pages of publication: 3029 - 3032
• a: 37.51 ± 0.03 Å
• b: 9.04 ± 0.02 Å
• c: 11.09 ± 0.02 Å
• α: 90°
• β: 103.8 ± 0.2°
• γ: 90°
• Cell volume: 3652 ± 11 ų
• Cell temperature: 296.2 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 significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.2667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.856
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No