Information card for entry 7152838

Structure parameters

• Formula: C22 H22 O8
• Calculated formula: C22 H22 O8
• SMILES: O1[C@]2(O)[C@]3(O[C@@H](O)C[C@@H]3c3ccc(OCc4ccccc4)cc3)C(=O)O[C@@H]2[C@@H](O)C1
• Title of publication: Organocatalytic 1,4-conjugate addition of ascorbic acid to α,β-unsaturated aldehydes: bio-inspired total syntheses of leucodrin, leudrin and proposed structure of dilaspirolactone.
• Authors of publication: Wang, Zhaofeng; Zhao, Kun; Fu, Junkai; Zhang, Junlin; Yin, Weiyu; Tang, Yefeng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 13
• Pages of publication: 2093 - 2097
• a: 6.69 ± 0.002 Å
• b: 7.08 ± 0.002 Å
• c: 20.692 ± 0.006 Å
• α: 90°
• β: 95.955 ± 0.005°
• γ: 90°
• Cell volume: 974.8 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No