Information card for entry 1513323

Structure parameters

• Formula: C46 H50 N2 O5 S4
• Calculated formula: C46 H41 N2 O5 S4
• SMILES: CCO.S1C(=C(C(=O)C[C@H](c2ccc(cc2)C)[C@H]2[C@@H](N(c3ccc(cc3)C)C(=O)C(=C3SCCS3)C2=O)c2ccc(cc2)C)C(=O)Nc2ccc(cc2)C)SCC1.CCO.S1C(=C(C(=O)C[C@@H](c2ccc(cc2)C)[C@@H]2[C@H](N(c3ccc(cc3)C)C(=O)C(=C3SCCS3)C2=O)c2ccc(cc2)C)C(=O)Nc2ccc(cc2)C)SCC1
• Title of publication: Polarity-reversible conjugate addition tuned by remote electronic effects
• Authors of publication: Li, Yifei; Xu, Xianxiu; Tan, Jing; Liao, Peiqiu; Zhang, Jingping; Liu, Qun
• Journal of publication: Organic Letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 2
• Pages of publication: 244 - 247
• a: 10.9558 ± 0.0013 Å
• b: 11.5826 ± 0.0014 Å
• c: 19.238 ± 0.002 Å
• α: 90.415 ± 0.002°
• β: 96.827 ± 0.002°
• γ: 114.341 ± 0.002°
• Cell volume: 2204.2 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 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: 0.2195
• Residual factor for significantly intense reflections: 0.124
• Weighted residual factors for significantly intense reflections: 0.3313
• Weighted residual factors for all reflections included in the refinement: 0.3959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1503357
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No