Information card for entry 4130127

Structure parameters

• Formula: C26 H30 N2 O7
• Calculated formula: C26 H30 N2 O7
• SMILES: O=C1CCN2[C@H]3[C@@H](CC2)C(=O)OC[C@@]1(c1n(c2c(c31)cccc2)C(=O)OC(C)(C)C)C(=O)OCC.O=C1CCN2[C@@H]3[C@H](CC2)C(=O)OC[C@]1(c1n(c2c(c31)cccc2)C(=O)OC(C)(C)C)C(=O)OCC
• 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: 9.1811 ± 0.0002 Å
• b: 11.1546 ± 0.0002 Å
• c: 11.7517 ± 0.0002 Å
• α: 94.3941 ± 0.0008°
• β: 97.2458 ± 0.0008°
• γ: 92.0699 ± 0.0008°
• Cell volume: 1189.11 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No