Information card for entry 1508935

Structure parameters

• Formula: C28 H34 O10 S
• Calculated formula: C28 H34 O10 S
• SMILES: S(=O)(C)C.Oc1cc2c(c3C[C@](O)([C@H](OC(=O)C)C(=O)c3c(O)c2c(O)c1)CC(=O)/C=C(O)/C)CC=C(C)C
• Title of publication: Genome Mining of a Prenylated and Immunosuppressive Polyketide from Pathogenic Fungi.
• Authors of publication: Chooi, Yit-Heng; Fang, Jinxu; Liu, Hong; Filler, Scott G.; Wang, Pin; Tang, Yi
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 4
• Pages of publication: 780 - 783
• a: 5.3516 ± 0.0009 Å
• b: 19.434 ± 0.003 Å
• c: 13.261 ± 0.002 Å
• α: 90°
• β: 95.518 ± 0.002°
• γ: 90°
• Cell volume: 1372.8 ± 0.4 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: 0.0563
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No