Information card for entry 1553019

Structure parameters

• Formula: C32 H25 N6 O8 S2
• Calculated formula: C32 H25 N6 O8 S2
• SMILES: S(=O)(=O)(N1CC[C@]2([C@@]34CCN(S(=O)(=O)c5c(N(=O)=O)cccc5)C3=Nc3c4cccc3)C1=Nc1c2cccc1)c1c(N(=O)=O)cccc1.S(=O)(=O)(N1CC[C@@]2([C@]34CCN(S(=O)(=O)c5c(N(=O)=O)cccc5)C3=Nc3c4cccc3)C1=Nc1c2cccc1)c1c(N(=O)=O)cccc1
• Title of publication: Highly efficient and stereocontrolled oxidative coupling of tetrahydropyrroloindoles: synthesis of chimonanthines, (+)-WIN 64821 and (+)-WIN 64745
• Authors of publication: Sun, Deqian; Xing, Changyu; Wang, Xiaoqing; Su, Zhongquan; Li, Chaozhong
• Journal of publication: Org. Chem. Front.
• Year of publication: 2014
• Journal volume: 1
• Journal issue: 8
• Pages of publication: 956
• a: 21.9204 ± 0.0005 Å
• b: 21.9204 ± 0.0005 Å
• c: 14.1057 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6777.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.1102
• Residual factor for significantly intense reflections: 0.0941
• Weighted residual factors for significantly intense reflections: 0.2457
• Weighted residual factors for all reflections included in the refinement: 0.2633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No