Information card for entry 1545720

Structure parameters

• Formula: C31 H24 O8
• Calculated formula: C30 H20 O7
• SMILES: OCC1=CC2c3c(C1=O)c(O)ccc3[C@@]13C=2c2c(C(=O)C[C@@H]1CC(=O)c1c(O)cccc31)c(O)ccc2.OCC1=CC2c3c(C1=O)c(O)ccc3[C@]13C=2c2c(C(=O)C[C@H]1CC(=O)c1c(O)cccc31)c(O)ccc2
• Title of publication: Sequestration of Guest Intermediates by Dalesconol Bioassembly Lines in Daldinia eschscholzii.
• Authors of publication: Zhang, Ai Hua; Liu, Wen; Jiang, Nan; Wang, Xin Lei; Wang, Gang; Xu, Qiang; Tan, Ren Xiang
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 8
• Pages of publication: 2142 - 2145
• a: 14.117 ± 0.0009 Å
• b: 8.1361 ± 0.0004 Å
• c: 22.5808 ± 0.0014 Å
• α: 90°
• β: 94.591 ± 0.006°
• γ: 90°
• Cell volume: 2585.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.1026
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1693
• Weighted residual factors for all reflections included in the refinement: 0.1918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No