Information card for entry 4023115

Structure parameters

• Formula: C21 H24 O4
• Calculated formula: C21 H24 O4
• SMILES: O[C@@]([C@@H](C=C)C(=O)OCC)([C@@H](OC)c1ccccc1)c1ccccc1.O[C@]([C@H](C=C)C(=O)OCC)([C@H](OC)c1ccccc1)c1ccccc1
• Title of publication: Diastereoselective Production of Homoallylic Alcohols Bearing Quaternary Centers from γ-Substituted Allylic Indiums and Ketones
• Authors of publication: Srinivasarao Arulananda Babu; Makoto Yasuda; Akio Baba
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 10264 - 10267
• a: 11.6 ± 0.03 Å
• b: 5.75 ± 0.02 Å
• c: 28.99 ± 0.03 Å
• α: 90°
• β: 100.8 ± 0.2°
• γ: 90°
• Cell volume: 1900 ± 8 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.1446
• Weighted residual factors for all reflections included in the refinement: 0.2888
• Goodness-of-fit parameter for all reflections included in the refinement: 3.776
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No