Information card for entry 1542446

Structure parameters

• Formula: C31 H43 N O7
• Calculated formula: C31 H43 N O7
• SMILES: O=C1N[C@@H](Cc2ccccc2)[C@H]2[C@@]31[C@@H](/C=C/C[C@H](C)C[C@@](O)(C=C[C@H]3OC(=O)C)C)[C@H](OO)C(=C2C)C.OC
• 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: 9.7486 ± 0.0002 Å
• b: 14.4556 ± 0.0003 Å
• c: 10.3782 ± 0.0002 Å
• α: 90°
• β: 102.099 ± 0.001°
• γ: 90°
• Cell volume: 1430.03 ± 0.05 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: 0.0888
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1459
• Weighted residual factors for all reflections included in the refinement: 0.1718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No