Information card for entry 1505224

Structure parameters

• Formula: C30 H49 N5 O9
• Calculated formula: C30 H49 N5 O9
• SMILES: CC(C[C@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](OC1=O)CC(C)C)C(C)C)C.O.O
• Title of publication: Cyclic peptides from an endophytic fungus obtained from a mangrove leaf (Kandelia candel).
• Authors of publication: Huang, Huarong; She, Zhigang; Lin, Yongcheng; Vrijmoed, L. L. P.; Lin, Wenhan
• Journal of publication: Journal of natural products
• Year of publication: 2007
• Journal volume: 70
• Journal issue: 11
• Pages of publication: 1696 - 1699
• a: 7.089 ± 0.003 Å
• b: 28.71 ± 0.014 Å
• c: 8.77 ± 0.004 Å
• α: 90°
• β: 103.606 ± 0.007°
• γ: 90°
• Cell volume: 1734.8 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1023
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1643
• Weighted residual factors for all reflections included in the refinement: 0.1825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No