Information card for entry 8101783

Structure parameters

• Chemical name: 3β-[5-phenyl-(2E,4E)-penta-2,4-dienoyloxy]-olean-12-ene
• Formula: C41 H58 O2
• Calculated formula: C41 H58 O2
• SMILES: CC1(C[C@@H]2C3=CC[C@H]4[C@]5([C@@H](C([C@H](OC(=O)/C=C/C=C/c6ccccc6)CC5)(C)C)CC[C@@]4([C@@]3(C)CC[C@]2(C)CC1)C)C)C
• Title of publication: Crystal structure of 3β-[5-phenyl-(2E,4E)-penta-2,4-dienoyloxy]- olean-12-ene, C~41~H~58~O~2~, from Peltastes peltatus
• Authors of publication: Humberto, M. M. S.; Da Silva, V. R. M.; Sant'Ana, A. E. G.; De Simone, C. A.; Malta, V. R. S.; Pereira, M. A.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 3
• Pages of publication: 358 - 360
• a: 25.573 ± 0.003 Å
• b: 10.4527 ± 0.0013 Å
• c: 14.159 ± 0.002 Å
• α: 90°
• β: 113.674 ± 0.008°
• γ: 90°
• Cell volume: 3466.3 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1004
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1533
• Weighted residual factors for all reflections included in the refinement: 0.1798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No