Information card for entry 2208753

Structure parameters

• Common name: Betulin diacetate
• Chemical name: 20(29)-Lupene-3β, 28β-diacetate
• Formula: C34 H54 O4
• Calculated formula: C34 H54 O4
• 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](CC1)C(=C)C)COC(=O)C)C)C)C)C(=O)C
• Title of publication: 20(29)-Lupene-3β,28β-diacetate
• Authors of publication: Itedal El Tahir; M. Iqbal Choudhary; Shamsher Ali; Shazia Anjum; Atta-ur-Rahman
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1352 - o1354
• a: 12.571 ± 0.0013 Å
• b: 15.6745 ± 0.0016 Å
• c: 15.7618 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3105.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0451
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No