Information card for entry 2211069

Structure parameters

• Chemical name: 21-α-acetoxy-3-oxo-olean-12-en-28-oic acid
• Formula: C32 H48 O5
• Calculated formula: C32 H48 O5
• SMILES: O=C1CC[C@@]2([C@@H](C1(C)C)CC[C@]1([C@H]2CC=C2[C@@]1(CC[C@]1([C@@H]2CC([C@H](OC(=O)C)C1)(C)C)C(=O)O)C)C)C
• Title of publication: A new triterpene of <i>Miconia macrothyrsa</i> leaves: 28-carboxy-3-oxoolean-12-en-21α-yl acetate
• Authors of publication: Diniz, Renata; Vidigal, Maria C. S.; Raslan, Délio S.; Fernandes, Nelson G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o4891 - o4893
• a: 7.3696 ± 0.0002 Å
• b: 18.6464 ± 0.0006 Å
• c: 20.8708 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2867.99 ± 0.15 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0728
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for all reflections: 0.1468
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections: 1.06
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes