Information card for entry 4031974

Structure parameters

• Formula: C19 H26 O3
• Calculated formula: C19 H26 O3
• SMILES: C1[C@@H]2[C@](CCC1)(O)O[C@H]([C@@H]1CCCC[C@@]21O)c1ccccc1.C1[C@H]2[C@@](CCC1)(O)O[C@@H]([C@H]1CCCC[C@]21O)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: 10.032 ± 0.002 Å
• b: 18.5 ± 0.004 Å
• c: 9.118 ± 0.002 Å
• α: 90°
• β: 109.47 ± 0.03°
• γ: 90°
• Cell volume: 1595.5 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0709
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No