Information card for entry 1508561

Structure parameters

• Formula: C37 H46 O9
• Calculated formula: C36.5 H44 O8.5
• SMILES: O(c1cc(ccc1O)/C=C/C(=O)CC(=O)/C=C/c1cc(OC)c(O[C@H]2C=C([C@@H](O)C[C@@H]2[C@@H](C)CC(=O)C=C(C)C)C)cc1)C.OC
• Title of publication: Terpecurcumins A-I from the Rhizomes of Curcuma longa: Absolute Configuration and Cytotoxic Activity.
• Authors of publication: Lin, Xionghao; Ji, Shuai; Li, Rui; Dong, Yinhui; Qiao, Xue; Hu, Hongbo; Yang, Wenzhi; Guo, Dean; Tu, Pengfei; Ye, Min
• Journal of publication: Journal of natural products
• Year of publication: 2012
• Journal volume: 75
• Journal issue: 12
• Pages of publication: 2121 - 2131
• a: 9.336 ± 0.005 Å
• b: 9.701 ± 0.005 Å
• c: 19.187 ± 0.011 Å
• α: 90°
• β: 100.441 ± 0.017°
• γ: 90°
• Cell volume: 1709 ± 1.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0707
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1494
• Weighted residual factors for all reflections included in the refinement: 0.1547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No