Information card for entry 4034997

Structure parameters

• Formula: C19 H22 O2
• Calculated formula: C19 H22 O2
• SMILES: O(c1ccc([C@H]([C@H](c2ccccc2)C(=O)C)CC)cc1)C.O(c1ccc([C@@H]([C@@H](c2ccccc2)C(=O)C)CC)cc1)C
• Title of publication: Regioselective and Stereoselective Heck-Matsuda Arylations of Trisubstituted Allylic Alkenols and Their Silyl and Methyl Ether Derivatives To Access Two Contiguous Stereogenic Centers: Expanding the Redox-Relay Process and Application in the Total Synthesis of meso-Hexestrol.
• Authors of publication: Frota, Carlise; Polo, Ellen Christine; Esteves, Henrique; Correia, Carlos Roque Duarte
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 4
• Pages of publication: 2198 - 2209
• a: 31.448 ± 0.011 Å
• b: 5.764 ± 0.002 Å
• c: 17.428 ± 0.006 Å
• α: 90°
• β: 95.748 ± 0.008°
• γ: 90°
• Cell volume: 3143.2 ± 1.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0862
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.1781
• Weighted residual factors for all reflections included in the refinement: 0.189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No