Information card for entry 1505434

Structure parameters

• Formula: C21 H24 O5
• Calculated formula: C21 H24 O5
• SMILES: O=C1CCc2c([C@@]1(OC(=O)[C@@]13OC(=O)[C@@](CC1)(C3(C)C)C)C)cccc2
• 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: 6.3 ± 0.001 Å
• b: 13.636 ± 0.002 Å
• c: 21.235 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1824.2 ± 0.5 ų
• Cell temperature: 223.2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.1814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.877
• Diffraction radiation wavelength: 1.5419 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No