Information card for entry 4108883

Structure parameters

• Chemical name: (+)-(S)-(E)-1-(2-(methylthio)phenyl)-2-styrylhexan-1-one
• Formula: C21 H24 O S
• Calculated formula: C21 H24 O S
• SMILES: O=C(c1ccccc1SC)[C@H](/C=C/c1ccccc1)CCCC
• Title of publication: Catalytic Enantioselective Intermolecular Hydroacylation: Rhodium-Catalyzed Combination of β-S-Aldehydes and 1,3-Disubstituted Allenes
• Authors of publication: James D. Osborne; Helen E. Randell-Sly; Gordon S. Currie; Andrew R. Cowley; Michael C. Willis
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 17232 - 17233
• a: 9.0431 ± 0.0002 Å
• b: 9.3052 ± 0.0002 Å
• c: 21.7992 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1834.36 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Sample thermal history: The material was crystallised at ambient temperature. A suitable crystal was cooled rapidly to 150K for single-crystal X-ray diffraction analysis.
• 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: 0.0339
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for all reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0348
• Weighted residual factors for all reflections included in the refinement: 0.0348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0792
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No