Information card for entry 1540524

Structure parameters

• Formula: C38 H50 N O14
• Calculated formula: C38 H50 N O14
• SMILES: C1[C@@H]([C@@H]([C@@H]2[C@H]([C@@]3([C@@H]([C@H]([C@H](C([C@@H]([C@@]4([C@@H](C(=O)[C@@]12O4)C)C3)OC(=O)C)(C)C)OC(=O)c1cccnc1)OC(=O)C(C)C)OC(=O)C(C)C)O)O)OC(=O)C)C
• Title of publication: 12,17-Cyclojatrophane and Jatrophane Constituents of Euphorbia welwitschii.
• Authors of publication: Reis, Mariana A.; André, Vânia; Duarte, M. Teresa; Lage, Hermann; Ferreira, Maria-José U
• Journal of publication: Journal of natural products
• Year of publication: 2015
• Journal volume: 78
• Journal issue: 11
• Pages of publication: 2684 - 2690
• a: 11.0875 ± 0.001 Å
• b: 14.3476 ± 0.0013 Å
• c: 23.495 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3737.6 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1524
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1521
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No