Information card for entry 1552658

Structure parameters

• Formula: C37 H46 O13
• Calculated formula: C37 H46 O13
• SMILES: O([C@H]1[C@H](C[C@@]2(OC(=O)C)[C@H]1[C@@H](OC(=O)C)[C@]13[C@H](OC(=O)C)C=C[C@H](C(OC(=O)C)(C)C)[C@H]1[C@@](OC3)([C@@H]2OC(=O)c1ccccc1)C)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: 11.9104 ± 0.0012 Å
• b: 9.3699 ± 0.0009 Å
• c: 17.1206 ± 0.0012 Å
• α: 90°
• β: 105.923 ± 0.008°
• γ: 90°
• Cell volume: 1837.3 ± 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: 0.0479
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No