Information card for entry 1520299

Structure parameters

• Formula: C22 H23 I O3
• Calculated formula: C22 H23 I O3
• SMILES: I[C@H]1[C@@H](OC(=O)CC)C[C@@H](O[C@@H]1c1ccccc1)/C=C/c1ccccc1
• Title of publication: Highly Enantioselective Acylation of Acyclic Meso 1,3-Diols through Synergistic Isothiourea-Catalyzed Desymmetrization/Chiroablative Kinetic Resolution.
• Authors of publication: Merad, Jérémy; Borkar, Prashant; Bouyon Yenda, Tracy; Roux, Christèle; Pons, Jean-Marc; Parrain, Jean-Luc; Chuzel, Olivier; Bressy, Cyril
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 9
• Pages of publication: 2118 - 2121
• a: 5.7232 ± 0.0004 Å
• b: 10.8546 ± 0.001 Å
• c: 32.913 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2044.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0749
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1674
• Weighted residual factors for all reflections included in the refinement: 0.1916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No