Information card for entry 1531166

Structure parameters

• Formula: C28 H26 N2 O4 S2
• Calculated formula: C28 H26 N2 O4 S2
• SMILES: S(=O)(=O)(N[C@@H](c1ccccc1)[C@H](N(=O)=O)[C@@H](Sc1ccccc1)c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N[C@H](c1ccccc1)[C@@H](N(=O)=O)[C@H](Sc1ccccc1)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: 9.2332 ± 0.0003 Å
• b: 11.8033 ± 0.0005 Å
• c: 13.4383 ± 0.0006 Å
• α: 78.564 ± 0.004°
• β: 74.091 ± 0.004°
• γ: 80.538 ± 0.003°
• Cell volume: 1371.04 ± 0.1 ų
• Cell temperature: 289.2 ± 0.4 K
• Ambient diffraction temperature: 289.2 ± 0.4 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No