Information card for entry 1552670

Structure parameters

• Formula: C30 H48 N2 O6
• Calculated formula: C30 H48 N2 O6
• SMILES: c1ccccc1C[C@@H]1C(=O)N([C@@H]([C@H](CC)C)C(=O)O[C@H]([C@@H](C)CCCC[C@@H](C)O)C[C@H]([C@@H](C)C(=O)N1)O)C
• Title of publication: Colletopeptides A-D, Anti-inflammatory Cyclic Tridepsipeptides from the Plant Endophytic Fungus Colletotrichum sp. S8.
• Authors of publication: Feng, Li; Wang, Jia; Liu, Shuai; Zhang, Xue-Jia; Bi, Qi-Rui; Hu, Yan-Yun; Wang, Zhe; Tan, Ning-Hua
• Journal of publication: Journal of natural products
• Year of publication: 2019
• Journal volume: 82
• Journal issue: 6
• Pages of publication: 1434 - 1441
• a: 6.0596 ± 0.0005 Å
• b: 20.5898 ± 0.0019 Å
• c: 12.0426 ± 0.0011 Å
• α: 90°
• β: 99.994 ± 0.006°
• γ: 90°
• Cell volume: 1479.7 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0483
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No