Information card for entry 1513077

Structure parameters

• Formula: C22 H26 O7
• Calculated formula: C22 H26 O7
• SMILES: O1[C@@H]2C(=C\OC)/C(=O)[C@]3(C1)[C@@H](C2(C)C)[C@H](O)C(=O)[C@]12[C@H]3CC[C@H]([C@H]1O)C(=C)C2=O
• Title of publication: Oridonin Ring A-Based Diverse Constructions of Enone Functionality: Identification of Novel Dienone Analogues Effective for Highly Aggressive Breast Cancer by Inducing Apoptosis
• Authors of publication: Ding, Chunyong; Zhang, Yusong; Chen, Haijun; Yang, Zhengduo; Wild, Christopher; Ye, Na; Ester, Corbin D.; Xiong, Ailian; White, Mark A.; Shen, Qiang; Zhou, Jia
• Journal of publication: Journal of Medicinal Chemistry
• Year of publication: 2013
• Journal volume: 56
• Journal issue: 21
• Pages of publication: 8814
• a: 8.4083 ± 0.0011 Å
• b: 10.1331 ± 0.0014 Å
• c: 11.461 ± 0.0013 Å
• α: 90°
• β: 94.736 ± 0.009°
• γ: 90°
• Cell volume: 973.2 ± 0.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for all reflections: 0.0878
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9813
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No