Information card for entry 2008577

Structure parameters

• Chemical name: Olean-12-en[2,3-d]isoxazole-28-oic acid methyl ester
• Formula: C32 H47 N O3
• Calculated formula: C32 H47 N O3
• SMILES: n1oc2c(C[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@]2(CC[C@@]2([C@H]3CC(CC2)(C)C)C(=O)OC)C)C)C)c1
• Title of publication: Triterpenoide. XIV. [2,3-<i>d</i>]Isoxazoltriterpenderivate
• Authors of publication: Gzella, Andrzej; Linkowska, Ewa; Zaprutko, Lucjusz; Wrzeciono, Urszula
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 6
• Pages of publication: 1031 - 1034
• a: 6.88 ± 0.0008 Å
• b: 13.8033 ± 0.0009 Å
• c: 29.389 ± 0.002 Å
• α: 90 ± 0.01°
• β: 90 ± 0.01°
• γ: 90 ± 0.01°
• Cell volume: 2791 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0398
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for all reflections: 0.1034
• Weighted residual factors for significantly intense reflections: 0.0994
• Goodness-of-fit parameter for all reflections: 1.035
• Goodness-of-fit parameter for significantly intense reflections: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No