Information card for entry 7150534

Structure parameters

• Chemical name: A-neo-18α-olean-3(5)-en-28,19β-olide
• Formula: C30 H46 O2
• Calculated formula: C30 H46 O2
• SMILES: C1CC(=C2CC[C@@]3([C@@H]([C@@]12C)CC[C@H]1[C@]3(CC[C@]23[C@@H]1[C@H](C(CC2)(C)C)OC3=O)C)C)C(C)C
• 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: 13.2214 ± 0.0004 Å
• b: 6.4962 ± 0.0002 Å
• c: 29.842 ± 0.0009 Å
• α: 90°
• β: 93.615 ± 0.002°
• γ: 90°
• Cell volume: 2558 ± 0.13 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: 0.0971
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No