Information card for entry 1506041

Structure parameters

• Formula: C17 H16 O3
• Calculated formula: C17 H16 O3
• SMILES: O=C1O[C@H]([C@@](O)([C@H]1C)c1ccccc1)c1ccccc1.O=C1O[C@@H]([C@](O)([C@@H]1C)c1ccccc1)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: 27.767 ± 0.003 Å
• b: 6.363 ± 0.003 Å
• c: 18.784 ± 0.003 Å
• α: 90°
• β: 119.888 ± 0.007°
• γ: 90°
• Cell volume: 2877.4 ± 1.5 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: 0.0545
• Weighted residual factors for all reflections included in the refinement: 0.1525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.199
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No