Information card for entry 4029350

Structure parameters

• Formula: C18 H19 N O4 S
• Calculated formula: C18 H19 N O4 S
• SMILES: S(C(=O)[C@@H]([C@@H](CN(=O)=O)c1ccccc1)C)c1ccc(OC)cc1
• Title of publication: Organocatalytic Stereoselective Synthesis of Acyclic γ-Nitrothioesters with All-Carbon Quaternary Stereogenic Centers.
• Authors of publication: Arakawa, Yukihiro; Fritz, Sven P.; Wennemers, Helma
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 9
• Pages of publication: 3937 - 3945
• a: 5.7422 ± 0.0007 Å
• b: 10.5827 ± 0.0011 Å
• c: 28.156 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1711 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1205
• Residual factor for significantly intense reflections: 0.1046
• Weighted residual factors for significantly intense reflections: 0.2495
• Weighted residual factors for all reflections included in the refinement: 0.2534
• Goodness-of-fit parameter for all reflections included in the refinement: 2.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No