Information card for entry 1505432

Structure parameters

• Formula: C20 H22 O6
• Calculated formula: C20 H22 O6
• SMILES: C(=O)([C@]12CC[C@@](C(=O)O2)(C1(C)C)C)O[C@]1(C(=O)c2ccccc2OC1)C
• Title of publication: Modified chiral triazolium salts for enantioselective benzoin cyclization of enolizable keto-aldehydes: synthesis of (+)-sappanone B.
• Authors of publication: Takikawa, Hiroshi; Suzuki, Keisuke
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 14
• Pages of publication: 2713 - 2716
• a: 26.729 ± 0.003 Å
• b: 6.1676 ± 0.0008 Å
• c: 11.6348 ± 0.0014 Å
• α: 90°
• β: 114.247 ± 0.004°
• γ: 90°
• Cell volume: 1748.8 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No