Information card for entry 2019643

Structure parameters

• Common name: Betulonic aldehyde, betulonal
• Chemical name: Lup-20(29)-en-28-al-3-one
• Formula: C30 H46 O2
• Calculated formula: C30 H46 O2
• SMILES: O=C1CC[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=O)C)C)C
• Title of publication: Polymorphic forms of lupane triterpenoid betulonic aldehyde (betulonal)
• Authors of publication: Chrobak, Elwira; Michalik, Ewa; Kusz, Joachim; Nowak, Maria; Boryczka, Stanisław
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• a: 9.3905 ± 0.0002 Å
• b: 19.108 ± 0.0003 Å
• c: 28.0829 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5039.02 ± 0.16 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 3
• 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: 0.0417
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.0981
• 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