Information card for entry 1513101

Structure parameters

• Formula: C20 H26 O8 S
• Calculated formula: C20 H26 O8 S
• SMILES: O1C(=O)Cc2c(c(O)cc(O)c2)C(=O)C[C@@H](SC[C@@H](O)C(=O)OC)CCC[C@@H]1C
• Title of publication: Sulfur-Containing Cytotoxic Curvularin Macrolides from Penicillium sumatrense MA-92, a Fungus Obtained from the Rhizosphere of the Mangrove Lumnitzera racemosa.
• Authors of publication: Meng, Ling-Hong; Li, Xiao-Ming; Lv, Cui-Ting; Li, Chun-Shun; Xu, Gang-Ming; Huang, Cai-Guo; Wang, Bin-Gui
• Journal of publication: Journal of natural products
• Year of publication: 2013
• Journal volume: 76
• Journal issue: 11
• Pages of publication: 2145 - 2149
• a: 9.2491 ± 0.0007 Å
• b: 14.3509 ± 0.0013 Å
• c: 15.8699 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2106.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1067
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.1671
• 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: No
• Has Fobs: No