Information card for entry 1552657

Structure parameters

• Formula: C38 H44 O10
• Calculated formula: C38 H44 O10
• SMILES: O([C@@H]1[C@@H]2[C@@H](OC(=O)c3ccccc3)[C@@]34[C@@H]([C@@H]5[C@@H](C5(C)C)C[C@H]3OC(=O)c3ccccc3)[C@@](OC4)([C@H](OC(=O)C)[C@@]2(O)C[C@@H]1C)C)C(=O)C
• Title of publication: Investigation of Premyrsinane and Myrsinane Esters in Euphorbia cupanii and Euphobia pithyusa with MS2LDA and Combinatorial Molecular Network Annotation Propagation.
• Authors of publication: Nothias-Esposito, Mélissa; Nothias, Louis Felix; Da Silva, Ricardo R.; Retailleau, Pascal; Zhang, Zheng; Leyssen, Pieter; Roussi, Fanny; Touboul, David; Paolini, Julien; Dorrestein, Pieter C.; Litaudon, Marc
• Journal of publication: Journal of natural products
• Year of publication: 2019
• Journal volume: 82
• Journal issue: 6
• Pages of publication: 1459 - 1470
• a: 10.1182 ± 0.0002 Å
• b: 13.8736 ± 0.0002 Å
• c: 24.3877 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3423.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0958
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No