Information card for entry 2216234

Structure parameters

• Chemical name: Benzyl oleanolate
• Formula: C37 H54 O3
• Calculated formula: C37 H54 O3
• SMILES: O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)OCc1ccccc1)C)C)C
• Title of publication: Benzyl oleanolate
• Authors of publication: Jun-Yi Hu; Ying-Qian Xu; Yong Ju
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4882 - o4882
• a: 6.8035 ± 0.0007 Å
• b: 12.8775 ± 0.0014 Å
• c: 17.8597 ± 0.0018 Å
• α: 90°
• β: 94.909 ± 0.003°
• γ: 90°
• Cell volume: 1559 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes