Information card for entry 4035774

Structure parameters

• Formula: C43 H53 N O8
• Calculated formula: C43 H53 N O8
• SMILES: OC1=C2[C@H]3[C@@H]4C(=O)C(=C5[C@@](O)(O[C@@H]([C@H]5C)C)[C@@]4(O[C@]3(NC2=O)Cc2ccc(O[C@H]3[C@@H]4[C@@H]1[C@@](C=C)(C=C([C@H]4[C@]1([C@H]3[C@H](C[C@H](C1)C)C)C)C)C)cc2)O)C
• Title of publication: Bioactive Penicipyrrodiether A, an Adduct of GKK1032 Analogue and Phenol A Derivative, from a Marine-Sourced Fungus Penicillium sp. ZZ380.
• Authors of publication: Song, Tengfei; Chen, Mengxuan; Ge, Zhi-Wei; Chai, Weiyun; Li, Xing-Cong; Zhang, Zhizhen; Lian, Xiao-Yuan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 21
• Pages of publication: 13395 - 13401
• a: 28.5703 ± 0.001 Å
• b: 28.5703 ± 0.001 Å
• c: 9.311 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6582 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 4
• Space group number: 172
• Hermann-Mauguin space group symbol: P 64
• Hall space group symbol: P 64
• Residual factor for all reflections: 0.0935
• Residual factor for significantly intense reflections: 0.0792
• Weighted residual factors for significantly intense reflections: 0.2187
• Weighted residual factors for all reflections included in the refinement: 0.238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No