Information card for entry 4024283

Structure parameters

• Formula: C29 H18 O7
• Calculated formula: C29 H18 O7
• SMILES: Oc1cc2c(c(O)c1)C(=O)C[C@H]1[C@]3(c4ccc(O)c5C(=O)C=CC(=C23)c45)c2c(c(O)ccc2)C(=O)C1.Oc1cc2c(c(O)c1)C(=O)C[C@@H]1[C@@]3(c4ccc(O)c5C(=O)C=CC(=C23)c45)c2c(c(O)ccc2)C(=O)C1
• 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: 8.6548 ± 0.0001 Å
• b: 18.4528 ± 0.0001 Å
• c: 13.3226 ± 0.0001 Å
• α: 90°
• β: 95.396 ± 0.001°
• γ: 90°
• Cell volume: 2118.26 ± 0.03 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No