Information card for entry 2227269

Structure parameters

• Chemical name: 3β-Acetoxy-lup-20(29)-en-28-yl 1<i>H</i>-1,2,4-triazole-1-carboxylate
• Formula: C35 H53 N3 O4
• Calculated formula: C35 H53 N3 O4
• SMILES: C1C[C@@H](C([C@@H]2CC[C@]3(C)[C@@H]([C@@]12C)CC[C@H]1[C@@]3(C)CC[C@@]2([C@@H]1[C@@H](CC2)C(=C)C)COC(=O)n1cncn1)(C)C)OC(=O)C
• Title of publication: 3β-Acetoxy-lup-20(29)-en-28-yl 1<i>H</i>-1,2,4-triazole-1-carboxylate
• Authors of publication: Santos, R.C.; Matos Beja, A.; Salvador, J. A. R.; Paixão, J. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o3041
• a: 9.2108 ± 0.0004 Å
• b: 15.5383 ± 0.0006 Å
• c: 22.927 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3281.3 ± 0.2 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: 0.0742
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes