Information card for entry 7152605

Structure parameters

• Formula: C25 H24 O2 S
• Calculated formula: C25 H2 O2 S
• SMILES: S([C@@H](c1ccccc1)[C@H]1C(=O)c2c(CC1)cc(OC)cc2)Cc1ccccc1
• Title of publication: Chiral-Sc catalyzed asymmetric Michael addition/protonation of thiols with enones in water.
• Authors of publication: Kitanosono, Taku; Sakai, Masaru; Ueno, Masaharu; Kobayashi, Shū
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 35
• Pages of publication: 7134 - 7147
• a: 5.9235 ± 0.0003 Å
• b: 8.7289 ± 0.0005 Å
• c: 41.0305 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2121.51 ± 0.19 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• 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 significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.3185
• Goodness-of-fit parameter for all reflections included in the refinement: 2.022
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No