Information card for entry 1502821

Structure parameters

• Formula: C22 H28 O6
• Calculated formula: C22 H28 O6
• SMILES: O(c1c(O)c(c(O)cc1C(=C)[C@@H](OC(=O)C(=C\C)/C)CC=C(C)C)C)C(=O)C
• Title of publication: Altaicalarins A-D, cytotoxic bisabolane sesquiterpenes from Ligularia altaica.
• Authors of publication: Wang, Qi; Chen, Tzu-Hsuan; Bastow, Kenneth F.; Lee, Kuo-Hsiung; Chen, Dao-Feng
• Journal of publication: Journal of natural products
• Year of publication: 2010
• Journal volume: 73
• Journal issue: 2
• Pages of publication: 139 - 142
• a: 17.066 ± 0.004 Å
• b: 6.9212 ± 0.0015 Å
• c: 19.004 ± 0.004 Å
• α: 90°
• β: 100.536 ± 0.004°
• γ: 90°
• Cell volume: 2206.9 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1245
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1489
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No