Information card for entry 1516014

Structure parameters

• Formula: C28 H38 O9
• Calculated formula: C28 H38 O9
• SMILES: O(C(=O)C)[C@@H]1[C@@]2([C@@H]3[C@@]([C@H](O)C[C@H]2C(OC(=O)C1)(C)C)([C@H]1[C@@]([C@@H](O)[C@@H]3O)([C@H](c2cocc2)CC1=O)C)C)C
• Title of publication: Bioactive terpenoids from the fruits of Aphanamixis grandifolia.
• Authors of publication: Zhang, Yao; Wang, Jun-Song; Wei, Dan-Dan; Gu, Yu-Cheng; Wang, Xiao-Bing; Kong, Ling-Yi
• Journal of publication: Journal of natural products
• Year of publication: 2013
• Journal volume: 76
• Journal issue: 6
• Pages of publication: 1191 - 1195
• a: 6.4698 ± 0.0002 Å
• b: 15.2985 ± 0.0003 Å
• c: 26.1064 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2583.97 ± 0.11 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 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: 0.0335
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No