Information card for entry 1548690

Structure parameters

• Formula: C22 H30 O7
• Calculated formula: C22 H30 O7
• SMILES: O=C1CC[C@@H](C[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](OC(=O)/C(=C\C)C)C[C@]1(OC(=O)C)C)C
• Title of publication: Cytotoxic and NF-kB inhibitory sesquiterpene lactones from Piptocoma rufescens
• Authors of publication: Yulin Ren; Ulyana Munoz Acuna; Francisco Jimenez; Ricardo Garcia; Melciades Mejia; Heebyung Chai; Judith C. Gallucci; Norman R. Farnsworth; Djaja D. Soejarto; Esperanza J. Carcache de Blanco; A. Douglas Kinghorn
• Journal of publication: Tetrahedron
• Year of publication: 2012
• Journal volume: 68
• Pages of publication: 2671 - 2678
• a: 5.5228 ± 0.0002 Å
• b: 17.4103 ± 0.0007 Å
• c: 22.1641 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2131.16 ± 0.15 ų
• Ambient diffraction temperature: 150 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: 0.0602
• Residual factor for significantly intense reflections: 399
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.8856 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No