Information card for entry 4036253

Structure parameters

• Formula: C110 H114 N9 O39
• Calculated formula: C110 H114 N9 O39
• SMILES: O=N(=O)c1ccc(C(=O)O[C@H]2CCCCC/C(=C\C(=O)O[C@@H](CCC[C@H](OC(=O)c3ccc(N(=O)=O)cc3)CCC[C@H](OC(=O)c3ccc(N(=O)=O)cc3)CCC[C@H](OC(=O)c3ccc(N(=O)=O)cc3)CCC[C@@H](OC(=O)c3ccc(N(=O)=O)cc3)C[C@@H](OC(=O)c3ccc(N(=O)=O)cc3)C[C@H](OC(=O)c3ccc(N(=O)=O)cc3)CCC[C@@H](OC(=O)c3ccc(N(=O)=O)cc3)CCC[C@@H](OC(=O)c3ccc(N(=O)=O)cc3)C2)C(C)(C)C)C)cc1.O=C(C)C
• Title of publication: Bastimolide A, a Potent Antimalarial Polyhydroxy Macrolide from the Marine Cyanobacterium Okeania hirsuta.
• Authors of publication: Shao, Chang-Lun; Linington, Roger G.; Balunas, Marcy J.; Centeno, Argelis; Boudreau, Paul; Zhang, Chen; Engene, Niclas; Spadafora, Carmenza; Mutka, Tina S.; Kyle, Dennis E.; Gerwick, Lena; Wang, Chang-Yun; Gerwick, William H.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 16
• Pages of publication: 7849 - 7855
• a: 10.7088 ± 0.0006 Å
• b: 44.986 ± 0.002 Å
• c: 11.2096 ± 0.0006 Å
• α: 90°
• β: 91.109 ± 0.003°
• γ: 90°
• Cell volume: 5399.2 ± 0.5 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: 0.1143
• Residual factor for significantly intense reflections: 0.1129
• Weighted residual factors for significantly intense reflections: 0.2987
• Weighted residual factors for all reflections included in the refinement: 0.2996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No