Information card for entry 1531170

Structure parameters

• Formula: C28 H26 N2 O4 S2
• Calculated formula: C28 H26 N2 O4 S2
• SMILES: S(=O)(=O)(N[C@@H]([C@H](N(=O)=O)[C@@H](Sc1ccccc1)c1ccccc1)c1ccccc1)c1ccc(cc1)C
• Title of publication: Asymmetric Multicomponent Sulfa-Michael/Mannich Cascade Reaction: Synthetic Access to 1,2-Diamino-3-Organosulfur Compounds and 2-Nitro Allylic Amines.
• Authors of publication: Hou, Wenduan; Wei, Qi; Liu, Guisheng; Chen, Jing; Guo, Jing; Peng, Yungui
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 19
• Pages of publication: 4870 - 4873
• a: 7.8395 ± 0.00006 Å
• b: 12.02537 ± 0.00011 Å
• c: 26.9644 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2542.01 ± 0.04 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: 0.0259
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.0689
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No