Information card for entry 4029349

Structure parameters

• Formula: C26 H24 Cl N O6 S
• Calculated formula: C26 H24 Cl N O6 S
• SMILES: Clc1ccc(SC(=O)[C@]([C@@H](CN(=O)=O)c2ccccc2)(C)C(=O)OCc2ccc(OC)cc2)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: 13.9947 ± 0.0011 Å
• b: 5.8914 ± 0.0004 Å
• c: 15.0886 ± 0.0011 Å
• α: 90°
• β: 97.064 ± 0.005°
• γ: 90°
• Cell volume: 1234.59 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0676
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No