Information card for entry 4028793

Structure parameters

• Formula: C34 H40 O6
• Calculated formula: C34 H39.5 O6
• SMILES: C1(=C(C(C[C@@]2(C[C@@H]([C@H]3C[C@@H](C(=C[C@H]3O2)C)O)C)O1)(C)C)C(=O)CCc1ccc(cc1)O)/C=C/c1ccc(cc1)O
• Title of publication: Density Functional Theory Calculations in Stereochemical Determination of Terpecurcumins J-W, Cytotoxic Terpene-Conjugated Curcuminoids from Curcuma longa L.
• Authors of publication: Xionghao Lin; Shuai Ji; Xue Qiao; Hongbo Hu; Ni Chen; Yinhui Dong; Yun Huang; Dean Guo; Pengfei Tu; Min Ye
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 11835 - 11848
• a: 9.3544 ± 0.0002 Å
• b: 28.805 ± 0.0007 Å
• c: 11.3634 ± 0.0003 Å
• α: 90°
• β: 92.382 ± 0.002°
• γ: 90°
• Cell volume: 3059.26 ± 0.13 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 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: 0.0605
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1624
• Weighted residual factors for all reflections included in the refinement: 0.1663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No