Information card for entry 2237942

Structure parameters

• Common name: Betulone
• Chemical name: Lup-20(29)-en-28-ol-3-one
• Formula: C30 H48 O2
• Calculated formula: C30 H48 O2
• SMILES: OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CCC(=O)C3(C)C)C(=C)C
• Title of publication: Lup-20(29)-en-28-ol-3-one (betulone)
• Authors of publication: Boryczka, Stanisław; Michalik, Ewa; Kusz, Joachim; Nowak, Maria; Chrobak, Elwira
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o795 - o796
• a: 9.4447 ± 0.0003 Å
• b: 19.1818 ± 0.0006 Å
• c: 28.1141 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5093.3 ± 0.3 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: 0.0586
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1371
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes