Information card for entry 1545310

Structure parameters

• Formula: C39 H44.5 N6.5 O4.5
• Calculated formula: C39 H44.5 N6.5 O4.5
• SMILES: O=C1N[C@]2([C@@H](c3c([nH]c4c3cccc4)C(C)(C=C)C)[C@H](c3c([nH]c4ccccc34)C(C=C)(C)C)[C@@]32NC(=O)[C@@H](NC3=O)C)C(=O)N[C@H]1C.O=C1N[C@@H](C(=O)N[C@]21[C@H](c1c([nH]c3ccccc13)C(C=C)(C)C)[C@@H](c1c([nH]c3ccccc13)C(C=C)(C)C)[C@]12NC(=O)[C@H](NC1=O)C)C.O.N#CC
• Title of publication: (±)-Uncarilins A and B, Dimeric Isoechinulin-Type Alkaloids from Uncaria rhynchophylla
• Authors of publication: Geng, Chang-An; Huang, Xiao-Yan; Ma, Yun-Bao; Hou, Bo; Li, Tian-Ze; Zhang, Xue-Mei; Chen, Ji-Jun
• Journal of publication: Journal of Natural Products
• Year of publication: 2017
• a: 10.7266 ± 0.0002 Å
• b: 15.3359 ± 0.0003 Å
• c: 22.6051 ± 0.0004 Å
• α: 77.605 ± 0.001°
• β: 80.472 ± 0.001°
• γ: 76.416 ± 0.001°
• Cell volume: 3504.26 ± 0.11 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: 0.0898
• Residual factor for significantly intense reflections: 0.0835
• Weighted residual factors for significantly intense reflections: 0.229
• Weighted residual factors for all reflections included in the refinement: 0.2386
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No