Information card for entry 4110548

Structure parameters

• Common name: Marek-5 Dvora
• Formula: C22 H28 O2 S
• Calculated formula: C22 H28 O2 S
• SMILES: S(=O)(C(=C)[C@@]([C@@H](O)c1ccccc1)(C)CCCC)c1ccc(cc1)C.S(=O)(C(=C)[C@]([C@H](O)c1ccccc1)(C)CCCC)c1ccc(cc1)C
• Title of publication: New Multicomponent Approach for the Creation of Chiral Quaternary Centers in the Carbonyl Allylation Reactions
• Authors of publication: Genia Sklute; Ilan Marek
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 4642 - 4649
• a: 11.105 ± 0.002 Å
• b: 16.363 ± 0.003 Å
• c: 12 ± 0.002 Å
• α: 90°
• β: 114.12 ± 0.03°
• γ: 90°
• Cell volume: 1990.2 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0997
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 0.875
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No