Information card for entry 1503356

Structure parameters

• Formula: C16 H17 N O3 S2
• Calculated formula: C16 H17 N O3 S2
• SMILES: S1C(=C2\C(=O)CC(c3ccc(OC)cc3)N(C2=O)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: 11.86 ± 0.005 Å
• b: 21.361 ± 0.005 Å
• c: 6.275 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1589.7 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0745
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No