Information card for entry 4117939

Structure parameters

• Formula: C32 H37 N O4 S
• Calculated formula: C32 H37 N O4 S
• SMILES: S(=O)(=O)(n1c2ccccc2c(c1)/C=C\1[C@]23[C@@](CCC1=C)(C)[C@@H](C)CC[C@H]2O[C@H](OCC)C3)c1ccccc1.S(=O)(=O)(n1c2ccccc2c(c1)/C=C\1[C@@]23[C@](CCC1=C)(C)[C@H](C)CC[C@@H]2O[C@@H](OCC)C3)c1ccccc1
• Title of publication: Total Syntheses of Anominine and Tubingensin A
• Authors of publication: Ming Bian; Zhen Wang; Xiaochun Xiong; Yu Sun; Carlo Matera; K. C. Nicolaou; Ang Li
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 8078 - 8081
• a: 8.0406 ± 0.001 Å
• b: 9.7562 ± 0.0012 Å
• c: 17.27 ± 0.002 Å
• α: 91.331 ± 0.002°
• β: 94.771 ± 0.002°
• γ: 90.583 ± 0.002°
• Cell volume: 1349.6 ± 0.3 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0613
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 0.874
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No