Information card for entry 2205632

Structure parameters

• Chemical name: 2α,3β,12β,20S-Trihydroxydammar-24-ene 20-O-β-D-glucopyranoside
• Formula: C38.5 H72 O11.5
• Calculated formula: C38.5 H72 O11.5
• SMILES: OC[C@@H]1O[C@H](O[C@@]([C@@H]2CC[C@]3([C@H]2[C@@H](O)C[C@@H]2[C@]3(C)CC[C@H]3[C@@]2(C)C[C@H](O)[C@H](C3(C)C)O)C)(CCC=C(C)C)C)[C@H]([C@@H]([C@H]1O)O)O.OC.OC.OC
• Title of publication: (20<i>S</i>)-2α,3β,12β-Trihydroxydammar-24-ene 20-<i>O</i>-β-<small>D</small>-glucopyranoside (Gynosaponin TN1) as the 2.5-methanol solvate
• Authors of publication: Valentina Razmovski-Naumovski; Rujee K. Duke; Peter Turner; Colin C. Duke
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o1239 - o1241
• a: 10.4015 ± 0.0016 Å
• b: 23.653 ± 0.004 Å
• c: 32.204 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7923 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0634
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1525
• Weighted residual factors for all reflections included in the refinement: 0.1583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.38
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes