Information card for entry 4118907

Structure parameters

• Formula: C14 H18 O3 S
• Calculated formula: C14 H18 O3 S
• SMILES: c1(c(cccc1C)C)SC(=O)[C@](C)(C(=O)CC)O
• Title of publication: Catalytic Enantioselective O-Nitrosocarbonyl Aldol Reaction of β-Dicarbonyl Compounds
• Authors of publication: Mahiuddin Baidya; Kimberly A. Griffin; Hisashi Yamamoto
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 18566 - 18569
• a: 5.496 ± 0.002 Å
• b: 13.106 ± 0.005 Å
• c: 19.157 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1379.9 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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 all reflections: 0.0831
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 0.845
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No