Information card for entry 7157500

Structure parameters

• Formula: C57 H77 N O6
• Calculated formula: C57 H77 N O6
• SMILES: C1(=O)[C@]23[C@H]([C@H](Cc4ccccc4)N1)[C@@H](C(=C)[C@H]([C@@H]2/C=C/C[C@@H](CCCC(=O)[C@@H]1[C@@H]2C4=C5[C@@H](C=C6C[C@H](CC[C@@]6([C@H]5CC[C@@]4([C@H](C2)[C@H](C)/C=C/[C@@H](C(C)C)C)C)C)O)[C@H]1C(=O)O3)C)O)C
• Title of publication: Ergocytochalasin A, a polycyclic merocytochalasan from an endophytic fungus Phoma multirostrata XJ-2-1.
• Authors of publication: Peng, Xiaogang; Duan, Fangfang; He, Yangzhou; Gao, Ying; Chen, Juan; Chang, Jinling; Ruan, Hanli
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 21
• Pages of publication: 4056 - 4062
• a: 12.008 ± 0.001 Å
• b: 13.0066 ± 0.001 Å
• c: 34.139 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5331.9 ± 0.7 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0366
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No