Information card for entry 1517266

Structure parameters

• Formula: C65 H87 N O14
• Calculated formula: C65 H87 N O14
• SMILES: O[C@H]1C[C@@H](O)C(=C)[C@@H]2C[C@H]3[C@H](OC(=O)[C@@]43[C@]3(C[C@H](C5=C3C[C@H]3[C@@H](OC(=O)C3=C)C[C@@H]5C)C4)C)C[C@@]12C.CC#N.CC(=O)C.O
• Title of publication: Carpedilactones A-D, Four New Isomeric Sesquiterpene Lactone Dimers with Potent Cytotoxicity from Carpesium faberi.
• Authors of publication: Yang, Yong-Xun; Shan, Lei; Liu, Qing-Xin; Shen, Yun-Heng; Zhang, Jian-Ping; Ye, Ji; Xu, Xi-Ke; Li, Hui-Liang; Zhang, Wei-Dong
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 16
• Pages of publication: 4216 - 4219
• a: 11.0003 ± 0.0002 Å
• b: 11.3149 ± 0.0002 Å
• c: 11.9224 ± 0.0002 Å
• α: 88.459 ± 0.001°
• β: 75.604 ± 0.001°
• γ: 82.956 ± 0.001°
• Cell volume: 1426.49 ± 0.04 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No