Information card for entry 4118905

Structure parameters

• Formula: C21 H23 N O5 S
• Calculated formula: C21 H23 N O5 S
• SMILES: c1(ccccc1)SC(=O)[C@](C)(C(=O)c1ccccc1)ONC(=O)OC(C)(C)C
• 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: 5.657 ± 0.003 Å
• b: 9.558 ± 0.005 Å
• c: 10.914 ± 0.006 Å
• α: 111.971 ± 0.008°
• β: 98.331 ± 0.009°
• γ: 104.655 ± 0.009°
• Cell volume: 510.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 0.932
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No