Information card for entry 4105007

Structure parameters

• Formula: C15 H24 O2
• Calculated formula: C15 H24 O2
• SMILES: C1(C[C@H]2C(=C(C)C)CC=C[C@@H]2CC1)(CO)CO.C1(C[C@@H]2C(=C(C)C)CC=C[C@H]2CC1)(CO)CO
• Title of publication: Gold-Catalyzed [4C+2C] Cycloadditions of Allenedienes, including an Enantioselective Version with New Phosphoramidite-Based Catalysts: Mechanistic Aspects of the Divergence between [4C+3C] and [4C+2C] Pathways
• Authors of publication: Isaac Alonso; Beatriz Trillo; Fernando López; Sergi Montserrat; Gregori Ujaque; Luis Castedo; Agustí Lledós; Jose L. Mascareñas
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 13020 - 13030
• a: 13.2005 ± 0.0006 Å
• b: 16.7409 ± 0.0009 Å
• c: 5.9633 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1317.82 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No