Information card for entry 1513318

Structure parameters

• Formula: C23 H31 O10.5
• Calculated formula: C23 H31 O10.5
• SMILES: O.O=C1O[C@@H](c2cc3O[C@@]4(O[C@H](C[C@@]5(OC(=O)[C@H](O)C5)C4)C)[C@H](Cc3c(O)c12)C)[C@@H](O)C.OC
• Title of publication: Virgatolides A‒C, Benzannulated Spiroketals from the Plant Endophytic Fungus Pestalotiopsis virgatula
• Authors of publication: Li, Jian; Li, Li; Si, Yikang; Jiang, Xuejun; Guo, Liangdong; Che, Yongsheng
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 10
• Pages of publication: 2670 - 2673
• a: 11.481 ± 0.004 Å
• b: 15.622 ± 0.006 Å
• c: 12.848 ± 0.005 Å
• α: 90°
• β: 92.794 ± 0.006°
• γ: 90°
• Cell volume: 2301.6 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1502178
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No