Information card for entry 1552654

Structure parameters

• Formula: C40 H44 N O11
• Calculated formula: C40 H44 N O11
• SMILES: O([C@H]1[C@H](C[C@]2([C@H]1[C@@H](OC(=O)C)[C@]13[C@H](OC(=O)c4cnccc4)C=C[C@H](C(=C)C)[C@H]1[C@@](OC3)([C@@H]2OC(=O)c1ccccc1)C)OC(=O)C)C)C(=O)CC
• 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: 9.4658 ± 0.0006 Å
• b: 13.6587 ± 0.0008 Å
• c: 28.643 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3703.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.2273
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.1822
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No