Information card for entry 4025975

Structure parameters

• Formula: C20 H22 Cl N O2 S
• Calculated formula: C20 H22 Cl N O2 S
• SMILES: Cl[C@@H]1CN(S(=O)(=O)c2ccc(cc2)C)C[C@@H](C1)/C=C/c1ccccc1.Cl[C@H]1CN(S(=O)(=O)c2ccc(cc2)C)C[C@H](C1)/C=C/c1ccccc1
• Title of publication: Gold Catalyzed Carbocyclization of Dienyl Acetates to Construct Mutifunctionalized 3-Vinyl Cyclohexanol Derivatives
• Authors of publication: Li-Li Zhu; Ya-Hui Wang; Yu-Xin Zhang; Xiao-Xiao Li; Heng Liu; Zili Chen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 441 - 449
• a: 17.771 ± 0.002 Å
• b: 5.337 ± 0.0008 Å
• c: 20.316 ± 0.003 Å
• α: 90°
• β: 103.394 ± 0.008°
• γ: 90°
• Cell volume: 1874.4 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.199
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No