Information card for entry 1544966

Structure parameters

• Formula: C16 H17 N O2 S
• Calculated formula: C16 H17 N O2 S
• SMILES: S1(=O)(=O)N2C(=C([C@H]3[C@@H]2C=CCC3)CC)c2c1cccc2
• Title of publication: The Construction of Chiral Fused Azabicycles Using a Pd-Catalyzed Allylic Substitution Cascade and Asymmetric Desymmetrization Strategy.
• Authors of publication: An, Qianjin; Liu, Delong; Shen, Jiefeng; Liu, Yangang; Zhang, Wanbin
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 1
• Pages of publication: 238 - 241
• a: 9.0793 ± 0.0009 Å
• b: 10.4132 ± 0.001 Å
• c: 15.2584 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1442.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 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: 0.0455
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No