Information card for entry 1502817

Structure parameters

• Formula: C32.55 H51.96 O4
• Calculated formula: C32.55 H51.95 O4
• SMILES: O1[C@@]2(O)CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@]2(CC[C@@]2([C@@H]3[C@@H](OC(=O)C2)C(=C)C)C)C)C)C1.CCCCCC
• Title of publication: Lupane triterpenes with a δ-lactone at ring E, from Lippia mexicana.
• Authors of publication: Maldonado, Emma; Díaz-Arumir, Humberto; Toscano, R. Alfredo; Martínez, Mahinda
• Journal of publication: Journal of natural products
• Year of publication: 2010
• Journal volume: 73
• Journal issue: 11
• Pages of publication: 1969 - 1972
• a: 20.2775 ± 0.0016 Å
• b: 20.2775 ± 0.0016 Å
• c: 11.8524 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4220.5 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.0777
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1453
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No