Information card for entry 1553338

Structure parameters

• Formula: C22 H30 O4
• Calculated formula: C22 H30 O4
• SMILES: O=C1[C@@H](/C=C/[C@H](CC(=O)[C@@H](/C=C2\[C@@H]1C[C@H]([C@H]2OC(=O)C)C)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: 8.9197 ± 0.0002 Å
• b: 13.6933 ± 0.0003 Å
• c: 16.4126 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2004.64 ± 0.07 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 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: 0.0428
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No