Information card for entry 7230111

Structure parameters

• Common name: (3R,16R)-12-O-β- D-glucopyranosyl-3,11,16-trihydroxy-17(15→16),18(4→3)-diabeo-abieta-4(19),8(9),11(12),13(14)-tetraene-7-one
• Chemical name: szemaoenoid A
• Formula: C26 H38 O11
• Calculated formula: C26 H38 O11
• SMILES: O(c1c(O)c2[C@@]3([C@H](C(=C)[C@@](O)(C)CC3)CC(=O)c2cc1C[C@H](O)C)C)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO.O
• Title of publication: Isolation, identification and bioactivities of abietane diterpenoids from Premna szemaoensis
• Authors of publication: Pu, De-Bing; Wang, Ting; Zhang, Xing-Jie; Gao, Jun-Bo; Zhang, Rui-Han; Li, Xiao-Nian; Wang, Yong-Mei; Li, Xiao-Li; Wang, He-Yao; Xiao, Wei-Lie
• Journal of publication: RSC Advances
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 12
• Pages of publication: 6425
• a: 5.7048 ± 0.0001 Å
• b: 23.8602 ± 0.0005 Å
• c: 9.3419 ± 0.0002 Å
• α: 90°
• β: 90.604 ± 0.001°
• γ: 90°
• Cell volume: 1271.53 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.03
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No