Information card for entry 2222691

Structure parameters

• Chemical name: Benzyl 3-dehydroxy-1,2,5-oxadiazolo[3',4':2,3]oleanolate
• Formula: C37 H50 N2 O3
• Calculated formula: C37 H50 N2 O3
• SMILES: o1nc2c(n1)C[C@]1([C@H](C2(C)C)CC[C@@]2([C@@H]1CC=C1[C@]2(CC[C@@]2([C@H]1CC(CC2)(C)C)C(=O)OCc1ccccc1)C)C)C
• Title of publication: Benzyl 3-dehydroxy-1,2,5-oxadiazolo[3',4':2,3]oleanolate
• Authors of publication: Hu, Jun; Gong, Xiaoyun; Wang, Ruji; Ju, Yong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1872
• a: 8.7124 ± 0.0019 Å
• b: 19.054 ± 0.003 Å
• c: 19.48 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3233.8 ± 1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.1163
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes