Information card for entry 1552492

Structure parameters

• Formula: C28.5 H33 F3 N O6.5
• Calculated formula: C28.5 H33 F3 N O6.5
• SMILES: FC(F)(F)C(=O)[O-].O(c1c2c(cc(cc2OC)C)c(cc1)c1c(O)cc2c(c1OC)[C@H]([NH2+][C@@H](C2)C)C)C.O=C(C)C
• Title of publication: Ealamines A-H, a Series of Naphthylisoquinolines with the Rare 7,8'-Coupling Site, from the Congolese Liana <i>Ancistrocladus ealaensis</i>, Targeting Pancreatic Cancer Cells.
• Authors of publication: Tshitenge, Dieudonné Tshitenge; Bruhn, Torsten; Feineis, Doris; Schmidt, David; Mudogo, Virima; Kaiser, Marcel; Brun, Reto; Würthner, Frank; Awale, Suresh; Bringmann, Gerhard
• Journal of publication: Journal of natural products
• Year of publication: 2019
• a: 8.9167 ± 0.0007 Å
• b: 11.8688 ± 0.0012 Å
• c: 14.75 ± 0.0015 Å
• α: 68.987 ± 0.006°
• β: 73.43 ± 0.007°
• γ: 77.232 ± 0.007°
• Cell volume: 1384.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0278
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No