Information card for entry 1550505

Structure parameters

• Formula: C19 H24 N4 O12
• Calculated formula: C19 H24 N4 O12
• SMILES: OC[C@]1(O)Oc2c(NC1=O)c(ccc2)C(=O)OC[C@@H]1NC(=O)[C@]2(N(C1=O)CC(=O)N2C)CO.O.O
• Title of publication: Comparative Genome Mining and Heterologous Expression of an Orphan NRPS Gene Cluster Directs the Production of Ashimides
• Authors of publication: Shi, Jing; Zeng, Ying Jie; Zhang, Bo; Shao, Fen Li; Chen, Yan-Chi; Xu, Xiang; Sun, Yang; Xu, Qiang; Tan, Ren Xiang; Ge, Hui Ming
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 6.9557 ± 0.0008 Å
• b: 7.4897 ± 0.0008 Å
• c: 41.571 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2165.7 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0495
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No