Information card for entry 7155349

Structure parameters

• Formula: C32 H54 O4
• Calculated formula: C32 H54 O4
• SMILES: C1C[C@H](O)C([C@@H]2CC[C@@]3([C@@H]([C@@]12C)CCC1=C2[C@@](CC[C@@]31C)(CCC(C2)(C)C)C(=O)O)C)(C)C.OCC
• Title of publication: Protonated montmorillonite-mediated highly specific isomerization of oleanolic acid esters: application to the synthesis of Δ(13(18))-CDDO-Me.
• Authors of publication: Chen, Dongyin; Zhang, Pu; Sun, Yan; Wang, Pengfei; Zhang, Can; Kong, Lingyi; Zhang, Ji; Sun, Hongbin; Wen, Xiaoan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 47
• Pages of publication: 11154 - 11161
• a: 12.104 ± 0.002 Å
• b: 34.297 ± 0.007 Å
• c: 7.195 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2986.9 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.1422
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.1635
• Weighted residual factors for all reflections included in the refinement: 0.1978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No