Information card for entry 1555148

Structure parameters

• Formula: C43 H48 N O3 S2
• Calculated formula: C43 H48 N O3 S2
• SMILES: S(c1ccc(cc1)C(C)(C)C)[C@@H](C1[C@@H](N(S(=O)(=O)c2ccc(cc2)C)[C@@H]1c1ccccc1)c1ccccc1)c1ccc(OC)cc1.C(CC)CCC
• Title of publication: A Cation-Directed Enantioselective Sulfur-Mediated Michael/Mannich Three-Component Domino Reaction involving Chalcones as Michael Acceptors.
• Authors of publication: Ding, Ran; Zheng, Bo; Wang, Yan; Peng, Yungui
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 17
• Pages of publication: 4128 - 4131
• a: 11.13642 ± 0.00007 Å
• b: 14.74032 ± 0.00008 Å
• c: 46.2616 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7594.04 ± 0.08 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: 0.0459
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No