Information card for entry 2016999

Structure parameters

• Common name: Lupeol
• Chemical name: 3β-lup-20(29)-en-3-ol
• Formula: C30 H50 O
• Calculated formula: C30 H50 O
• 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)C)C)C)C
• Title of publication: Lupeol
• Authors of publication: Corrêa, Rodrigo S.; Coelho, Carla P.; dos Santos, Marcelo H.; Ellena, Javier; Doriguetto, Antônio C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o97 - o99
• a: 19.1006 ± 0.0014 Å
• b: 19.1006 ± 0.0014 Å
• c: 7.2128 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2631.5 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes