Information card for entry 2208229

Structure parameters

• Chemical name: (17S)-2α,3α,18β,23,24-pentahydroxy-19(18\ρightarrow17)-abeo-28- norolean-12-en-21-one
• Formula: C29 H46 O6
• Calculated formula: C29 H46 O6
• SMILES: O[C@@H]1C[C@]2([C@H](C([C@@H]1O)(CO)CO)CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@]1([C@@H]2O)CC(C(=O)C1)(C)C)C)C)C
• Title of publication: (17<i>S</i>)-2α,3α,18β,23,24-Pentahydroxy-19(18\ρightarrow 17)-<i>abeo</i>-28-norolean-12-en-21-one from the rhizome of <i>Phlomis umbrosa</i>
• Authors of publication: Pu Liu; Wei Qiao; Wei Jia; Jie Teng; Hong-Quan Duan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o919 - o921
• a: 7.0637 ± 0.001 Å
• b: 11.6334 ± 0.0017 Å
• c: 31.08 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2554 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0816
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes