Information card for entry 4022575

Structure parameters

• Formula: C14 H16 O4
• Calculated formula: C14 H16 O4
• SMILES: O=C1[C@H](OCCOC(=C1)C)[C@@H](O)c1ccccc1.O=C1[C@@H](OCCOC(=C1)C)[C@H](O)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: 21.567 ± 0.003 Å
• b: 6.2282 ± 0.0008 Å
• c: 9.5081 ± 0.0008 Å
• α: 90°
• β: 99.738 ± 0.008°
• γ: 90°
• Cell volume: 1258.8 ± 0.2 ų
• Cell temperature: 198.1 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: 0.039
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No