Information card for entry 7155717

Structure parameters

• Formula: C16 H16 O6
• Calculated formula: C16 H16 O6
• SMILES: O(C)c1cc2O[C@H]3[C@]4(O)[C@H](O)[C@H]([C@H](O)[C@H]3c2cc1)C(=O)C=C4
• Title of publication: Sophopterocarpan A, a novel pterocarpine derivative with a benzotetrahydrofuran-fused bicyclo [3.3.1] nonane from Sophora flavescens
• Authors of publication: Zhu, Hui; Yang, Ya-nan; Xu, Kuo; Xie, Jing; Feng, Zi-ming; Jiang, Jian-shuang; Zhang, pei cheng
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 7.0259 ± 0.0003 Å
• b: 6.8005 ± 0.0003 Å
• c: 14.1172 ± 0.0006 Å
• α: 90°
• β: 93.843 ± 0.004°
• γ: 90°
• Cell volume: 673 ± 0.05 ų
• Cell temperature: 111.7 K
• Ambient diffraction temperature: 111.7 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: 0.0364
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No