Information card for entry 1553339

Structure parameters

• Formula: C22 H30 O4
• Calculated formula: C22 H30 O4
• SMILES: O=C1[C@@H](/C=C2/[C@H](OC(=O)C)[C@@H](C[C@@H]2C(=O)/C(=C/[C@@H]2[C@H](C1)C2(C)C)C)C)C
• Title of publication: Antitumor Activity of Diterpenoids from Jatropha gossypiifolia: Cell Cycle Arrest and Apoptosis-Inducing Activity in RKO Colon Cancer Cells.
• Authors of publication: Zhang, Chun-Yan; Zhang, Li-Jun; Lu, Zhi-Cheng; Ma, Chen-Yun; Ye, Ying; Rahman, Khalid; Zhang, Hong; Zhu, Jian-Yong
• Journal of publication: Journal of natural products
• Year of publication: 2018
• Journal volume: 81
• Journal issue: 8
• Pages of publication: 1701 - 1710
• a: 10.775 ± 0.003 Å
• b: 20.705 ± 0.005 Å
• c: 9.606 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2143.1 ± 0.9 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 3
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.1386
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1646
• Weighted residual factors for all reflections included in the refinement: 0.2127
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No