Information card for entry 1546085

Structure parameters

• Formula: C21 H25 N O4 S
• Calculated formula: C21 H25 N O4 S
• SMILES: S(=O)(=O)(N1[C@@H]2[C@@]3([C@@]([C@@H](C=C)CC3=O)(CC2)C=O)CCC1)c1ccc(C)cc1.S(=O)(=O)(N1[C@H]2[C@]3([C@]([C@H](C=C)CC3=O)(CC2)C=O)CCC1)c1ccc(C)cc1
• Title of publication: Formal Total Synthesis of (±)-Lycojaponicumin C
• Authors of publication: Zheng, Nan; Zhang, Lijie; Gong, Jianxian; Yang, Zhen
• Journal of publication: Organic Letters
• Year of publication: 2017
• a: 7.0338 ± 0.0001 Å
• b: 11.9216 ± 0.0002 Å
• c: 24.1813 ± 0.0017 Å
• α: 90°
• β: 91.725 ± 0.007°
• γ: 90°
• Cell volume: 2026.78 ± 0.15 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: 0.0694
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1706
• Weighted residual factors for all reflections included in the refinement: 0.1799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No