Information card for entry 1513152

Structure parameters

• Formula: C26 H30 O7
• Calculated formula: C26 H30 O7
• SMILES: O=c1c2c(O[C@@]34C5=C([C@@H](C[C@@H]23)C)[C@H](O[C@H](OC)[C@]5(CC4(C)C)C)OC)c2c(O)cccc2o1
• Title of publication: A Botryane Metabolite with a New Hexacyclic Skeleton from an Entomogenous FungusHypocreasp.
• Authors of publication: Yuan, Yafei; Feng, Yu; Ren, Fengxia; Niu, Shubin; Liu, Xingzhong; Che, Yongsheng
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 23
• Pages of publication: 6050
• a: 12.0469 ± 0.0007 Å
• b: 12.5034 ± 0.001 Å
• c: 15.3775 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2316.3 ± 0.3 ų
• Cell temperature: 99.1 K
• Ambient diffraction temperature: 99.1 K
• Number of distinct elements: 3
• 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: 0.0337
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No