Information card for entry 4102183

Structure parameters

• Formula: C18 H24 O6
• Calculated formula: C18 H24 O6
• SMILES: O=C1O[C@H](CC=C[C@@H](O)CCCC=Cc2cc(O)cc(O)c12)C.O
• Title of publication: Enzymatic Synthesis of Resorcylic Acid Lactones by Cooperation of Fungal Iterative Polyketide Synthases Involved in Hypothemycin Biosynthesis
• Authors of publication: Hui Zhou; Kangjian Qiao; Zhizeng Gao; Michael J. Meehan; Jesse W.-H. Li; Xiling Zhao; Pieter C. Dorrestein; John C. Vederas; Yi Tang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 4530 - 4531
• a: 8.3124 ± 0.0003 Å
• b: 9.5889 ± 0.0003 Å
• c: 21.4172 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1707.1 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.0283
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No