Information card for entry 1512171

Structure parameters

• Formula: C16 H21 N O4
• Calculated formula: C16 H21 N O4
• SMILES: O=C1[C@@]23[C@@]45[C@@H](O)CCN(CCC2)[C@@]4(O)C(=O)[C@@H]3C[C@H](C5)C1
• Title of publication: Isopalhinine A, a Unique PentacyclicLycopodiumAlkaloid fromPalhinhaea cernua
• Authors of publication: Dong, Liao-Bin; Gao, Xiu; Liu, Fei; He, Juan; Wu, Xing-De; Li, Yan; Zhao, Qin-Shi
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 14
• Pages of publication: 3570
• a: 11.6095 ± 0.001 Å
• b: 8.1912 ± 0.0007 Å
• c: 14.3037 ± 0.0012 Å
• α: 90°
• β: 98.589 ± 0.001°
• γ: 90°
• Cell volume: 1345 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0299
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No