Information card for entry 1542445

Structure parameters

• Formula: C28 H37.68 N O4.34
• Calculated formula: C28 H37 N O4.34
• SMILES: O.O[C@H]1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C)[C@@H](O)[C@@H]3[C@@H]2[C@@H]1C=C(C[C@@H](C)C[C@H]2O)C)Cc1ccccc1
• Title of publication: Phomopchalasins A and B, Two Cytochalasans with Polycyclic-Fused Skeletons from the Endophytic Fungus Phomopsis sp. shj2.
• Authors of publication: Yan, Bing-Chao; Wang, Wei-Guang; Hu, Dong-Bao; Sun, Xiang; Kong, Ling-Mei; Li, Xiao-Nian; Du, Xue; Luo, Shi-Hong; Liu, Yan; Li, Yan; Sun, Han-Dong; Pu, Jian-Xin
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 5
• Pages of publication: 1108
• a: 8.823 ± 0.0016 Å
• b: 9.7832 ± 0.0015 Å
• c: 28.016 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2418.3 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.2088
• Residual factor for significantly intense reflections: 0.1134
• Weighted residual factors for significantly intense reflections: 0.3009
• Weighted residual factors for all reflections included in the refinement: 0.3545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No