Information card for entry 7227450

Structure parameters

• Formula: C34 H44 O7
• Calculated formula: C34 H44 O7
• SMILES: C1[C@]2([C@@H](CC[C@@H]2O)[C@@H](C[C@@H]2OC(=O)[C@@]3([C@@H]12)C[C@@H](CC[C@@H](O)C)[C@@]1([C@H]3C[C@H]2[C@H](OC(=O)C2=C)C1)C)C)C.C(C)(C)=O
• Title of publication: Dicarabrol A, dicarabrone C and dipulchellin A, unique sesquiterpene lactone dimers from Carpesium abrotanoides
• Authors of publication: Wu, Jie-Wei; Tang, Chunping; Ke, Chang-Qiang; Yao, Sheng; Liu, Hong-Chun; Lin, Li-Gen; Ye, Yang
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 8
• Pages of publication: 4639
• a: 10.4583 ± 0.0001 Å
• b: 13.32 ± 0.0002 Å
• c: 22.0536 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3072.17 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1011
• Residual factor for significantly intense reflections: 0.0993
• Weighted residual factors for significantly intense reflections: 0.3028
• Weighted residual factors for all reflections included in the refinement: 0.3076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.539
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No