Information card for entry 4033230

Structure parameters

• Formula: C19 H20 O7
• Calculated formula: C19 H20 O7
• SMILES: O1C(=O)C2=CO[C@H]3O[C@@]2(C[C@H]2[C@@]43C3=C([C@H](O[C@@H]4C)C2)C(=O)OCC3)CC1.O1C(=O)C2=CO[C@@H]3O[C@]2(C[C@@H]2[C@]43C3=C([C@@H](O[C@H]4C)C2)C(=O)OCC3)CC1
• 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: 7.2447 ± 0.001 Å
• b: 13.8888 ± 0.0018 Å
• c: 8.0725 ± 0.0011 Å
• α: 90°
• β: 101.937 ± 0.002°
• γ: 90°
• Cell volume: 794.69 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0304
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No