Information card for entry 4115272

Structure parameters

• Formula: C21 H20 Cl N O4
• Calculated formula: C21 H20 Cl N O4
• SMILES: Clc1ccc([C@](OC(=O)c2ccc(N(=O)=O)cc2)([C@H]2CCCC=C2)C)cc1.Clc1ccc([C@@](OC(=O)c2ccc(N(=O)=O)cc2)([C@@H]2CCCC=C2)C)cc1
• Title of publication: Diastereoselective Addition of γ-Substituted Allylic Nucleophiles to Ketones: Highly Stereoselective Synthesis of Tertiary Homoallylic Alcohols Using an Allylic Tributylstannane/Stannous Chloride System
• Authors of publication: Makoto Yasuda; Kay Hirata; Mitsuyoshi Nishino; Akihiro Yamamoto; Akio Baba
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 13442 - 13447
• a: 7.601 ± 0.006 Å
• b: 9.651 ± 0.004 Å
• c: 26.999 ± 0.004 Å
• α: 90°
• β: 95.76 ± 0.03°
• γ: 90°
• Cell volume: 1970.6 ± 1.8 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for all reflections included in the refinement: 0.1747
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No