Information card for entry 1504446

Structure parameters

• Formula: C20 H30 O4
• Calculated formula: C20 H30 O4
• SMILES: OC(=O)[C@@]1(CCC[C@@]2([C@@H]1CC[C@@]13[C@H]2CC[C@](OC(=O)C3)(C1)C)C)C
• Title of publication: Microbial transformation of isosteviol lactone and evaluation of the transformation products on androgen response element.
• Authors of publication: Chou, Bo-Hon; Yang, Li-Ming; Chang, Shwu-Fen; Hsu, Feng-Lin; Lo, Chia-Hsin; Liaw, Jia-Horng; Liu, Pan-Chun; Lin, Shwu-Jiuan
• Journal of publication: Journal of natural products
• Year of publication: 2008
• Journal volume: 71
• Journal issue: 4
• Pages of publication: 602 - 607
• a: 12.1841 ± 0.0002 Å
• b: 14.0401 ± 0.0002 Å
• c: 20.8894 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3573.47 ± 0.1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.0567
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No