Information card for entry 7230112

Structure parameters

• Common name: (3S,16S)-12,16-epoxy-3,11,14-trihydroxy-17(15→16)-abeo-abieta-8(9),11(12),13(14)-triene-7-one
• Chemical name: szemaoenoid J
• Formula: C20 H26 O5
• Calculated formula: C20 H26 O5
• 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: 11.5843 ± 0.0007 Å
• b: 9.5501 ± 0.0006 Å
• c: 15.2093 ± 0.001 Å
• α: 90°
• β: 92.859 ± 0.004°
• γ: 90°
• Cell volume: 1680.53 ± 0.18 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: 0.0701
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1682
• Weighted residual factors for all reflections included in the refinement: 0.1743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No