Information card for entry 1503355

Structure parameters

• Formula: C21 H18 Br N O2 S2
• Calculated formula: C21 H18 Br N O2 S2
• SMILES: Brc1ccc(cc1)CC1N(Cc2ccccc2)C(=O)C(=C2SCCS2)C1=O
• 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: 8.833 ± 0.002 Å
• b: 10.334 ± 0.003 Å
• c: 11.603 ± 0.003 Å
• α: 84.817 ± 0.004°
• β: 80.553 ± 0.004°
• γ: 79.659 ± 0.004°
• Cell volume: 1025.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0757
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No