Information card for entry 4022577

Structure parameters

• Formula: C15 H18 O4
• Calculated formula: C15 H18 O4
• SMILES: O1[C@@H]2[C@@H](O[C@@]3(O[C@@]2(OCC1)CC3)C)c1ccccc1.O1[C@H]2[C@H](O[C@]3(O[C@]2(OCC1)CC3)C)c1ccccc1
• Title of publication: Carbon-Carbon Bond Formation Reaction of Ethereal Oxonium Ylides via Metal-Enolate Intermediates
• Authors of publication: Yuichi Sawada; Takashi Mori; Akira Oku
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 10040 - 10045
• a: 7.838 ± 0.001 Å
• b: 31.118 ± 0.006 Å
• c: 7.7767 ± 0.0009 Å
• α: 90°
• β: 45.306 ± 0.008°
• γ: 90°
• Cell volume: 1348.3 ± 0.4 ų
• Cell temperature: 198.1 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: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No