Information card for entry 1540525

Structure parameters

• Formula: C40 H53 N O15
• Calculated formula: C40 H53 N O15
• 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)OC(=O)C)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: 12.0328 ± 0.0004 Å
• b: 21.7465 ± 0.0006 Å
• c: 15.6177 ± 0.0004 Å
• α: 90°
• β: 95.277 ± 0.001°
• γ: 90°
• Cell volume: 4069.4 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1149
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1662
• Weighted residual factors for all reflections included in the refinement: 0.1949
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No