Information card for entry 2226425

Structure parameters

• Chemical name: 3β-Hydroxylup-20(29)-en-28-yl 1<i>H</i>-imidazole-1-carboxylate
• Formula: C34 H52 N2 O3
• Calculated formula: C34 H52 N2 O3
• SMILES: O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@]1(CC[C@@]1([C@@H]2[C@H](C(=C)C)CC1)COC(=O)n1cncc1)C)C)C
• Title of publication: 3β-Hydroxylup-20(29)-en-28-yl 1<i>H</i>-imidazole-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: 7
• Pages of publication: o1878 - o1879
• a: 8.2575 ± 0.0002 Å
• b: 12.3909 ± 0.0004 Å
• c: 29.0992 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2977.37 ± 0.15 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: 0.0878
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes