Information card for entry 1506039

Structure parameters

• Formula: C19 H20 O4
• Calculated formula: C19 H20 O4
• SMILES: O[C@]([C@@H]1C(=O)OCC1)(c1ccccc1)[C@@H](OC)c1ccccc1.O[C@@]([C@H]1C(=O)OCC1)(c1ccccc1)[C@H](OC)c1ccccc1
• 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: 9.238 ± 0.002 Å
• b: 13.245 ± 0.002 Å
• c: 13.418 ± 0.002 Å
• α: 90°
• β: 93.79 ± 0.01°
• γ: 90°
• Cell volume: 1638.2 ± 0.5 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.198
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No