Information card for entry 7102870

Structure parameters

• Formula: C29 H22 N2 O3 S
• Calculated formula: C29 H22 N2 O3 S
• SMILES: O=C(C)C.c1cccc2c1cc1c(c2)C(=O)[C@@H](CC1=O)[C@H]1C(=C(C#N)C#N)c2c(cccc2)SC1.O=C(C)C.c1cccc2c1cc1c(c2)C(=O)[C@H](CC1=O)[C@@H]1C(=C(C#N)C#N)c2c(cccc2)SC1
• Title of publication: Organocatalytic asymmetric vinylogous addition to quinones ‒ formation of optically active α-aryl ketones
• Authors of publication: Alemán, José; Jacobsen, Christian Borch; Frisch, Kim; Overgaard, Jacob; Jørgensen, Karl Anker
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2008
• Journal issue: 5
• Pages of publication: 632 - 634
• a: 8.6648 ± 0.0007 Å
• b: 13.1089 ± 0.001 Å
• c: 20.66 ± 0.0015 Å
• α: 90°
• β: 90.731 ± 0.003°
• γ: 90°
• Cell volume: 2346.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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 all reflections: 0.0704
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0627
• Weighted residual factors for all reflections included in the refinement: 0.0683
• Goodness-of-fit parameter for all reflections included in the refinement: 0.846
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No