Information card for entry 1553020

Structure parameters

• Formula: C34 H28 Cl4 N6 O8 S2
• Calculated formula: C34 H28 Cl4 N6 O8 S2
• SMILES: S(=O)(=O)(N1C2=Nc3c([C@]2(CC1)[C@]12C(N(S(=O)(=O)c4ccccc4N(=O)=O)CC1)=Nc1c2cccc1)cccc3)c1ccccc1N(=O)=O.C(Cl)Cl.C(Cl)Cl.S(=O)(=O)(N1C2=Nc3c([C@@]2(CC1)[C@@]12C(N(S(=O)(=O)c4ccccc4N(=O)=O)CC1)=Nc1c2cccc1)cccc3)c1ccccc1N(=O)=O.C(Cl)Cl.C(Cl)Cl
• 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: 11.2563 ± 0.0003 Å
• b: 13.065 ± 0.0003 Å
• c: 14.4176 ± 0.0004 Å
• α: 87.383 ± 0.002°
• β: 69.786 ± 0.002°
• γ: 66.908 ± 0.001°
• Cell volume: 1820.34 ± 0.09 ų
• Cell temperature: 132 ± 2 K
• Ambient diffraction temperature: 132 ± 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: 0.0536
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No