Information card for entry 4033229

Structure parameters

• Formula: C19 H18 O6
• Calculated formula: C19 H18 O6
• SMILES: O1[C@H]2[C@@H]3C4=C([C@H]5O[C@@H]3C[C@@H]1C1=C([C@@]25C=C)CCOC1=O)C(=O)OCC4.O1[C@@H]2[C@H]3C4=C([C@@H]5O[C@H]3C[C@H]1C1=C([C@]25C=C)CCOC1=O)C(=O)OCC4
• Title of publication: Sweritranslactones A-C: Unusual Skeleton Secoiridoid Dimers via [4 + 2] Cycloaddition from Swertiamarin.
• Authors of publication: Liu, Lu; Xu, Guan-Ling; Ma, Xiao-Xia; Khan, Afsar; Tan, Wen-Hong; Yang, Zhu-Ya; Zhou, Zhi-Hong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 24
• Pages of publication: 13263 - 13267
• a: 7.8903 ± 0.0001 Å
• b: 15.974 ± 0.0003 Å
• c: 11.8637 ± 0.0002 Å
• α: 90°
• β: 100.05 ± 0.001°
• γ: 90°
• Cell volume: 1472.35 ± 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: 0.0373
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No