Information card for entry 1552569

Structure parameters

• Formula: C31 H50 O5
• Calculated formula: C31 H50 O5
• SMILES: O[C@H]1[C@]2([C@@H]3CC[C@@H]4[C@@]5([C@@]3(CC[C@]2(C)[C@H](C1)[C@@H](C[C@H]1OC(=O)C(=C1)C)C)C5)CC[C@@H](O)C4(C)C)C.OC
• Title of publication: Highly Oxygenated Triterpenoids and Rare Tetraterpenoids from <i>Abies chensiensis</i> and Their Antibacterial Activity.
• Authors of publication: Wei, Wen-Jun; Song, Qiu-Yan; Ying, Jin-Chuan; Li, Hang-Ying; Ma, Kai-Liang; Li, Yida; Li, Ya; Gao, Kun
• Journal of publication: Journal of natural products
• Year of publication: 2019
• Journal volume: 82
• Journal issue: 10
• Pages of publication: 2859 - 2869
• a: 6.6034 ± 0.0007 Å
• b: 19.42 ± 0.002 Å
• c: 11.2933 ± 0.001 Å
• α: 90°
• β: 95.853 ± 0.009°
• γ: 90°
• Cell volume: 1440.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0932
• Residual factor for significantly intense reflections: 0.0852
• Weighted residual factors for significantly intense reflections: 0.2403
• Weighted residual factors for all reflections included in the refinement: 0.2512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No