Information card for entry 4031973

Structure parameters

• Formula: C25 H26 O3
• Calculated formula: C25 H25 O3
• SMILES: O1[C@@H]([C@H]([C@]([C@H]([C@]1(O)c1ccccc1)C)(O)c1ccccc1)C)c1ccccc1
• Title of publication: Scope and mechanism of the highly stereoselective metal-mediated domino aldol reactions of enolates with aldehydes.
• Authors of publication: Cinar, M. Emin; Engelen, Bernward; Panthöfer, Martin; Deiseroth, Hans-Jörg; Schlirf, Jens; Schmittel, Michael
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2016
• Journal volume: 12
• Pages of publication: 813 - 824
• a: 8.6709 ± 0.0009 Å
• b: 12.9435 ± 0.0016 Å
• c: 17.587 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1973.8 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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 all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No