Information card for entry 1520673

Structure parameters

• Formula: C20 H30 O4
• Calculated formula: C20 H30 O4
• SMILES: OC(=O)[C@@]1(CCC[C@]2([C@H]1CC[C@]1(C2=O)CC[C@]2(O[C@@H]12)C(C)C)C)C
• Title of publication: Bioactive Diterpenoids from the Leaves of Callicarpa macrophylla.
• Authors of publication: Xu, Jing; Sun, Yihang; Wang, Meicheng; Ren, Quanhui; Li, Shen; Wang, Hao; Sun, Xiaocong; Jin, Da-Qing; Sun, Hongwei; Ohizumi, Yasushi; Guo, Yuanqiang
• Journal of publication: Journal of natural products
• Year of publication: 2015
• Journal volume: 78
• Journal issue: 7
• Pages of publication: 1563 - 1569
• a: 7.587 ± 0.0015 Å
• b: 9.6985 ± 0.0019 Å
• c: 25.106 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1847.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0753
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1745
• Weighted residual factors for all reflections included in the refinement: 0.1842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No