Information card for entry 1559263

Structure parameters

• Formula: C15 H18 O6
• Calculated formula: C15 H18 O6
• SMILES: O[C@H]1[C@@]2([C@](O)([C@@H]3[C@@H]([C@H]1OC3=O)C(=C)C)[C@H]1O[C@H]1[C@]12OC1)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: 6.9816 ± 0.0002 Å
• b: 7.0672 ± 0.0016 Å
• c: 7.8911 ± 0.0018 Å
• α: 81.9415 ± 0.0019°
• β: 73.77 ± 0.002°
• γ: 62.844 ± 0.003°
• Cell volume: 332.59 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No