Information card for entry 2230042

Structure parameters

• Chemical name: 3β-acetoxyolean-11,12-aziridin-28,13-β-olide
• Formula: C32 H49 N O4
• Calculated formula: C32 H49 N O4
• SMILES: O1C(=O)[C@]23CCC(C[C@H]2[C@]21[C@@](CC3)([C@]1([C@H]([C@@H]3N[C@H]23)[C@]2(CC[C@H](OC(=O)C)C([C@@H]2CC1)(C)C)C)C)C)(C)C
• Title of publication: Absolute configuration of 3β-acetoxyolean-11,12-aziridin-28,13-β-olide
• Authors of publication: Tan, Wen Nee; Wong, Keng Chong; Khairuddean, Melati; Hemamalini, Madhukar; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1220
• a: 13.0197 ± 0.0002 Å
• b: 6.746 ± 0.0001 Å
• c: 32.0674 ± 0.0005 Å
• α: 90°
• β: 100.645 ± 0.0004°
• γ: 90°
• Cell volume: 2768.04 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes