Information card for entry 7150533

Structure parameters

• Chemical name: 19β,28-epoxy-18α-olean-3β-yl acetate
• Formula: C32 H52 O3
• Calculated formula: C32 H52 O3
• SMILES: C1C[C@H](OC(=O)C)C(C)(C)[C@@H]2CC[C@]3(C)[C@@H]([C@@]12C)CC[C@H]1[C@@]3(C)CC[C@]23[C@@H]1[C@@H](OC3)C(C)(C)CC2
• Title of publication: Bismuth triflate-catalyzed Wagner-Meerwein rearrangement in terpenes. Application to the synthesis of the 18α-oleanane core and A-neo-18α-oleanene compounds from lupanes
• Authors of publication: Salvador, Jorge A. R.; Pinto, Rui M. A.; Santos, Rita C.; Le Roux, Christophe; Beja, Ana Matos; Paixão, José A.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 3
• Pages of publication: 508 - 517
• a: 13.352 ± 0.0002 Å
• b: 6.54 ± 0.0001 Å
• c: 32.4439 ± 0.0005 Å
• α: 90°
• β: 99.008 ± 0.001°
• γ: 90°
• Cell volume: 2798.13 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0408
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No