Information card for entry 4114211

Structure parameters

• Common name: anne
• Formula: C23 H30 O2 S
• Calculated formula: C23 H30 O2 S
• SMILES: S(=O)(c1ccc(cc1)C)C([C@@](CC)(CCCC)[C@@H](O)c1ccccc1)=C.S(=O)(c1ccc(cc1)C)C([C@](CC)(CCCC)[C@H](O)c1ccccc1)=C
• Title of publication: Four-Component Reactions for a New Diastereoselective Synthesis of Chiral Quaternary Centers
• Authors of publication: Genia Sklute; Deborah Amsallem; Amal Shabli; Jos P. Varghese; Ilan Marek
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 11776 - 11777
• a: 8.822 ± 0.002 Å
• b: 10.189 ± 0.002 Å
• c: 12.997 ± 0.002 Å
• α: 104.96 ± 0.03°
• β: 98.34 ± 0.03°
• γ: 108.47 ± 0.03°
• Cell volume: 1037.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1408
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1693
• Weighted residual factors for all reflections included in the refinement: 0.2108
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No