Information card for entry 4029351

Structure parameters

• Formula: C18 H18 Cl N O4 S
• Calculated formula: C18 H18 Cl N O4 S
• SMILES: Clc1ccc([C@@H]([C@H](C(=O)Sc2ccc(OC)cc2)C)CN(=O)=O)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: 10.069 ± 0.005 Å
• b: 5.823 ± 0.003 Å
• c: 17.107 ± 0.008 Å
• α: 90°
• β: 106.319 ± 0.017°
• γ: 90°
• Cell volume: 962.6 ± 0.8 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: 0.0665
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.179
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No