Information card for entry 1505804

Structure parameters

• Formula: C30 H50 O5
• Calculated formula: C30 H50 O5
• SMILES: O=C(O)CC[C@@]12[C@H](C(=C)CO)CC[C@@H]3[C@]1(CC[C@]1([C@]3(CC[C@@H]1[C@H](C)CC[C@@H](O)C(O)(C)C)C)C)C2
• Title of publication: seco-Cycloartane triterpenes from Gardenia aubryi.
• Authors of publication: Grougnet, Raphaël; Magiatis, Prokopios; Mitaku, Sofia; Loizou, Stella; Moutsatsou, Paraskevi; Terzis, Aris; Cabalion, Pierre; Tillequin, François; Michel, Sylvie
• Journal of publication: Journal of natural products
• Year of publication: 2006
• Journal volume: 69
• Journal issue: 12
• Pages of publication: 1711 - 1714
• a: 12.911 ± 0.008 Å
• b: 7.138 ± 0.005 Å
• c: 15.565 ± 0.009 Å
• α: 90°
• β: 92.7 ± 0.02°
• γ: 90°
• Cell volume: 1432.9 ± 1.6 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1361
• Weighted residual factors for all reflections included in the refinement: 0.1513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No