Information card for entry 2232614

Structure parameters

• Chemical name: 3β,11α-Dihydroxy-12-ursen-3-yl palmitate
• Formula: C46 H80 O3
• Calculated formula: C46 H80 O3
• SMILES: O[C@H]1[C@H]2[C@@](CC[C@H]3C([C@@H](OC(=O)CCCCCCCCCCCCCCC)CC[C@]23C)(C)C)([C@]2(C(=C1)[C@H]1[C@@](CC2)(CC[C@H]([C@@H]1C)C)C)C)C
• Title of publication: 3β,11α-Dihydroxy-12-ursen-3-yl palmitate
• Authors of publication: Yuan, Yong-Liang; Bai, Su-Ping; Liang, Hui-Juan; Ye, Dan-Dan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3355
• a: 11.389 ± 0.002 Å
• b: 15.714 ± 0.003 Å
• c: 11.766 ± 0.002 Å
• α: 90°
• β: 98.925 ± 0.003°
• γ: 90°
• Cell volume: 2080.2 ± 0.6 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0468
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes