Information card for entry 2213759

Structure parameters

• Chemical name: β-Amyrin benzoate
• Formula: C37 H54 O2
• Calculated formula: C37 H54 O2
• SMILES: C1C[C@@H](C([C@@H]2CC[C@@]3([C@@H]([C@@]12C)CC=C1[C@]3(CC[C@@]2([C@H]1CC(CC2)(C)C)C)C)C)(C)C)OC(=O)c1ccccc1
• Title of publication: β-Amyrin benzoate
• Authors of publication: Perold, Guido W.; Black, Robert S.; Lemmerer, Andreas; Michael, Joseph P.; Otterlo, Willem A. L. van
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o3032 - o3033
• a: 6.7897 ± 0.0001 Å
• b: 12.037 ± 0.0002 Å
• c: 37.8246 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3091.31 ± 0.08 ų
• Cell temperature: 173 ± 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: 0.041
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes