Information card for entry 1503669

Structure parameters

• Formula: C21 H24 O8 S
• Calculated formula: C21 H24 O8 S
• SMILES: S1(O[C@@]2([C@]34O[C@H]3C[C@H]3C5=C(CC[C@@]3([C@]34O[C@H]3[C@@H]3O[C@]23C(C)C)C)C(=O)OC5)CO1)=O
• Title of publication: Design and synthesis of novel C14-hydroxyl substituted triptolide derivatives as potential selective antitumor agents.
• Authors of publication: Li, Zheng; Zhou, Zhao-Li; Miao, Ze-Hong; Lin, Li-Ping; Feng, Hui-Jin; Tong, Lin-Jiang; Ding, Jian; Li, Yuan-Chao
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2009
• Journal volume: 52
• Journal issue: 16
• Pages of publication: 5115 - 5123
• a: 9.8274 ± 0.0008 Å
• b: 11.5318 ± 0.0009 Å
• c: 17.6885 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2004.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0508
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No