Information card for entry 1503167

Structure parameters

• Formula: C17 H25 N O3
• Calculated formula: C17 H25 N O3
• SMILES: O[C@H]1CCN(CCC[C@@]23[C@@]41C(=O)C[C@@H]2C[C@@H](CC3=O)C4)C
• Title of publication: Palhinine A, a novel alkaloid from Palhinhaea cernua.
• Authors of publication: Zhao, Fu-Wei; Sun, Qian-Yun; Yang, Fu-Mei; Hu, Guang-Wan; Luo, Ji-Feng; Tang, Gui-Hua; Wang, Yue-Hu; Long, Chun-Lin
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 17
• Pages of publication: 3922 - 3925
• a: 9.1204 ± 0.0004 Å
• b: 11.6853 ± 0.0004 Å
• c: 14.1079 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1503.54 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No