Information card for entry 1563901

Structure parameters

• Formula: C31 H36 O11
• Calculated formula: C31 H36 O11
• SMILES: O=C1[C@@H](OC)C[C@H]([C@@H]2C[C@H]3OC(=O)C[C@@H]4[C@]3([C@@H]([C@@]12C)[C@H](OC(=O)c1ccc2OCOc2c1)C(=O)[C@]4(OC(=O)C)C)C)C
• Title of publication: Quassinoids with Inhibitory Activities against Plant Fungal Pathogens from <i>Picrasma javanica</i>.
• Authors of publication: Chen, Jian-Jun; Bai, Wei; Lu, Yu-Bo; Feng, Zi-Yun; Gao, Kun; Yue, Jian-Min
• Journal of publication: Journal of natural products
• Year of publication: 2021
• a: 11.8318 ± 0.0005 Å
• b: 14.3813 ± 0.0006 Å
• c: 16.3643 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2784.49 ± 0.19 ų
• Cell temperature: 298.4 ± 0.6 K
• Ambient diffraction temperature: 298.4 ± 0.6 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: 0.0705
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1938
• Weighted residual factors for all reflections included in the refinement: 0.2033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No