Information card for entry 1545933

Structure parameters

• Formula: C31 H22 O7
• Calculated formula: C31 H22 O7
• SMILES: O[C@H](C)C1=CC2=C3[C@]4(c5ccc(O)c(C1=O)c25)c1cccc(O)c1C(=O)C[C@@H]4CC(=O)c1c(O)cccc31.O[C@@H](C)C1=CC2=C3[C@@]4(c5ccc(O)c(C1=O)c25)c1cccc(O)c1C(=O)C[C@H]4CC(=O)c1c(O)cccc31
• 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: 13.7367 ± 0.0001 Å
• b: 8.5632 ± 0.0001 Å
• c: 19.5622 ± 0.0002 Å
• α: 90°
• β: 97.697 ± 0.001°
• γ: 90°
• Cell volume: 2280.37 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0456
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No