Information card for entry 1564531

Structure parameters

• Formula: C21 H28 O6
• Calculated formula: C21 H28 O6
• SMILES: O[C@@H]1C([C@H]2[C@@]([C@]34O[C@]3(C(=O)C(=C(OC)C4=O)C(C)C)C(=O)C2)(CC1)C)(C)C
• Title of publication: Bioassay-Guided Isolation of an Abetiane-Type Diterpenoid from <i>Prunella vulgaris</i> That Protects against Concanavalin A-Induced Autoimmune Hepatitis.
• Authors of publication: Cao, Yunfang; Tan, Xiaosheng; Al Chnani, Ali Adhab; Li, Pengkun; Shi, Zhengyi; Feng, Hao; Sun, Lingjuan; Xia, Qiangbing; Yang, Xi; Duan, Yulin; Guo, Yi; Chen, Gang; Qi, Changxing; Zhang, Yonghui
• Journal of publication: Journal of natural products
• Year of publication: 2021
• Journal volume: 84
• Journal issue: 8
• Pages of publication: 2189 - 2199
• a: 8.8662 ± 0.0004 Å
• b: 10.0457 ± 0.0005 Å
• c: 12.0334 ± 0.0007 Å
• α: 84.282 ± 0.002°
• β: 68.413 ± 0.001°
• γ: 89.829 ± 0.001°
• Cell volume: 990.99 ± 0.09 ų
• Cell temperature: 154 ± 2 K
• Ambient diffraction temperature: 154 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No