Information card for entry 1513396

Structure parameters

• Formula: C21 H24 O9
• Calculated formula: C21 H24 O9
• SMILES: O1CC=C2[C@@]3(C1=O)[C@H]1O[C@H]([C@@H]2[C@H](O)[C@]2(C4=C1COC(=O)C4=CO[C@@H]2O)[C@H]3C)C.OC.O1CC=C2[C@]3(C1=O)[C@@H]1O[C@@H]([C@H]2[C@@H](O)[C@@]2(C4=C1COC(=O)C4=CO[C@H]2O)[C@@H]3C)C.OC
• Title of publication: LC-MS Guided Isolation of (±)-Sweriledugenin A, a Pair of Enantiomeric Lactones, from Swertia leducii.
• Authors of publication: Geng, Chang-An; Chen, Xing-Long; Zhou, Ning-Jia; Chen, Hao; Ma, Yun-Bao; Huang, Xiao-Yan; Zhang, Xue-Mei; Chen, Ji-Jun
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 2
• Pages of publication: 370 - 373
• a: 12.7431 ± 0.0004 Å
• b: 11.7643 ± 0.0004 Å
• c: 12.0525 ± 0.0004 Å
• α: 90°
• β: 90.799 ± 0.001°
• γ: 90°
• Cell volume: 1806.66 ± 0.1 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: 0.1056
• Residual factor for significantly intense reflections: 0.1048
• Weighted residual factors for significantly intense reflections: 0.2894
• Weighted residual factors for all reflections included in the refinement: 0.2912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.445
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No