Information card for entry 1512084

Structure parameters

• Formula: C39 H34 N2 O2 S
• Calculated formula: C39 H34 N2 O2 S
• SMILES: S(=O)(=O)(/N=C\1N([C@]([C@H]1c1ccc(cc1)C)(c1ccccc1)C#Cc1ccc(cc1)C)Cc1ccccc1)c1ccc(cc1)C.S(=O)(=O)(/N=C\1N([C@@]([C@@H]1c1ccc(cc1)C)(c1ccccc1)C#Cc1ccc(cc1)C)Cc1ccccc1)c1ccc(cc1)C
• Title of publication: Parallel Copper Catalysis: Diastereoselective Synthesis of Polyfunctionalized Azetidin-2-imines.
• Authors of publication: Xing, Yanpeng; Zhao, Hongyang; Shang, Qiongyi; Wang, Jing; Lu, Ping; Wang, Yanguang
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 11
• Pages of publication: 2668 - 2671
• a: 13.2199 ± 0.0005 Å
• b: 11.4301 ± 0.0004 Å
• c: 21.0851 ± 0.0008 Å
• α: 90°
• β: 90.191 ± 0.004°
• γ: 90°
• Cell volume: 3186 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0715
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No