Information card for entry 4130126

Structure parameters

• Formula: C38 H45 I N2 O7
• Calculated formula: C38 H45 I N2 O7
• SMILES: [I-].O(C(=O)n1c2c(cccc2)c2c1[C@]1(CO[C@@]3(O)[C@H]4[C@@H]2[NH+](CC[C@@]13O)CC4)C(=O)OCC)C(C)(C)C.c1ccccc1.c1ccccc1.[I-].O(C(=O)n1c2c(cccc2)c2c1[C@@]1(CO[C@]3(O)[C@@H]4[C@H]2[NH+](CC[C@]13O)CC4)C(=O)OCC)C(C)(C)C.c1ccccc1.c1ccccc1
• Title of publication: Catalytic Asymmetric Total Synthesis of (-)-Actinophyllic Acid.
• Authors of publication: Cai, Lingchao; Zhang, Kui; Kwon, Ohyun
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 10
• Pages of publication: 3298 - 3301
• a: 18.3255 ± 0.0006 Å
• b: 9.8329 ± 0.0003 Å
• c: 21.8331 ± 0.0007 Å
• α: 90°
• β: 113.534 ± 0.002°
• γ: 90°
• Cell volume: 3606.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0555
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No