Information card for entry 4024282

Structure parameters

• Formula: C29 H18 O6
• Calculated formula: C29 H18 O6
• SMILES: C1(=O)C=CC2=C3[C@@]4(c5c2c1c(cc5)O)c1cccc(c1C(=O)C[C@H]4CC(=O)c1c(cccc31)O)O.C1(=O)C=CC2=C3[C@]4(c5c2c1c(cc5)O)c1cccc(c1C(=O)C[C@@H]4CC(=O)c1c(cccc31)O)O
• Title of publication: Three Metabolites from the Mangrove Endophytic FungusSporothrixsp. (#4335) from the South China Sea
• Authors of publication: Lu Wen; Xiaoling Cai; Fang Xu; Zhigang She; Wing Lai Chan; L. L. P. Vrijmoed; E. B. G. Jones; Yongcheng Lin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 1093 - 1098
• a: 11.6078 ± 0.0013 Å
• b: 12.1581 ± 0.0014 Å
• c: 15.6658 ± 0.0018 Å
• α: 90°
• β: 108.091 ± 0.002°
• γ: 90°
• Cell volume: 2101.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No