Information card for entry 1517398

Structure parameters

• Formula: C16 H14 O5
• Calculated formula: C16 H14 O5
• SMILES: O=C(c1ccccc1)[C@H](O)O[C@@H](O)C(=O)c1ccccc1.O=C(c1ccccc1)[C@@H](O)O[C@H](O)C(=O)c1ccccc1
• Title of publication: Oxidative Coupling of Terminal Alkyne with α-Hydroxy Ketone: An Expedient Approach toward Ynediones.
• Authors of publication: Zhang, Zeguang; Jiang, Xuefeng
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 17
• Pages of publication: 4400
• a: 10.1392 ± 0.0019 Å
• b: 6.5215 ± 0.0012 Å
• c: 22.148 ± 0.004 Å
• α: 90°
• β: 99.666 ± 0.006°
• γ: 90°
• Cell volume: 1443.7 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No