Information card for entry 1559261

Structure parameters

• Formula: C19 H22 O7
• Calculated formula: C19 H22 O7
• SMILES: [C@]12([C@H](O)[C@@H]3OC(=O)[C@@H]([C@@H]3C(=C)C)[C@]1(O)[C@H]1O[C@H]1[C@]12OC(=O)/C(=C/C)C1)C
• Title of publication: Isolation of Picrotoxanes from <i>Austrobuxus carunculatus</i> Using Taxonomy-Based Molecular Networking.
• Authors of publication: Olivon, Florent; Retailleau, Pascal; Desrat, Sandy; Touboul, David; Roussi, Fanny; Apel, Cécile; Litaudon, Marc
• Journal of publication: Journal of natural products
• Year of publication: 2020
• Journal volume: 83
• Journal issue: 10
• Pages of publication: 3069 - 3079
• a: 14.6657 ± 0.0004 Å
• b: 9.2134 ± 0.0003 Å
• c: 27.2283 ± 0.0019 Å
• α: 90°
• β: 105.599 ± 0.007°
• γ: 90°
• Cell volume: 3543.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1015
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1618
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No