Information card for entry 4109766

Structure parameters

• Formula: C16 H18 N2 O S2
• Calculated formula: C16 H18 N2 O S2
• SMILES: S1[C@]2(SCCN2C(=O)C[C@@H]1C)c1c2ccccc2n(c1)C.S1[C@@]2(SCCN2C(=O)C[C@H]1C)c1c2ccccc2n(c1)C
• Title of publication: Enantioselective Friedel-Crafts Alkylations Catalyzed by Bis(oxazolinyl)pyridine-Scandium(III) Triflate Complexes
• Authors of publication: David A. Evans; Keith R. Fandrick; Hyun-Ji Song; Karl A. Scheidt; Risheng Xu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 10029 - 10041
• a: 25.696 ± 0.006 Å
• b: 13.639 ± 0.003 Å
• c: 8.651 ± 0.002 Å
• α: 90°
• β: 95.556 ± 0.005°
• γ: 90°
• Cell volume: 3017.7 ± 1.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• 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: 0.0783
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.232
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No