Information card for entry 4030537

Structure parameters

• Formula: C21 H34 O5
• Calculated formula: C21 H34 O5
• SMILES: O1O[C@]2(O)[C@]3([C@]([C@@H](CC=C(C)C)C[C@@H]2C)(C)CC[C@H]3C1(C)C)C(=O)OC.O1O[C@@]2(O)[C@@]3([C@@]([C@H](CC=C(C)C)C[C@H]2C)(C)CC[C@@H]3C1(C)C)C(=O)OC
• Title of publication: Systemic Study on the Biogenic Pathways of Yezo'otogirins: Total Synthesis and Antitumor Activities of (±)-Yezo'otogirin C and Its Structural Analogues.
• Authors of publication: Yang, Wei; Cao, Jingming; Zhang, Mengxun; Lan, Rongfeng; Zhu, Lizhi; Du, Guangyan; He, Shuzhong; Lee, Chi-Sing
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 80
• Journal issue: 2
• Pages of publication: 836
• a: 23.5047 ± 0.0017 Å
• b: 13.3187 ± 0.0003 Å
• c: 13.1615 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4120.2 ± 0.3 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1259
• Residual factor for significantly intense reflections: 0.0872
• Weighted residual factors for significantly intense reflections: 0.163
• Weighted residual factors for all reflections included in the refinement: 0.1798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.349
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No