Information card for entry 1502003

Structure parameters

• Formula: C32 H70 O14
• Calculated formula: C32 H60 O14
• SMILES: O1[C@]2([C@H](CC[C@@H]1[C@](O)(C)[C@@H](OC(=O)C)C/C=C(\C)CC[C@@H](O)C(O)(C)C)[C@@]1([C@@H](CC2)C([C@H](CC1)O)(C)C)C)C.O.O.O.O.O.O.O
• Title of publication: Phyteumosides A and B: new saponins with unique triterpenoid aglycons from Phyteuma orbiculare L.
• Authors of publication: Abbet, Christian; Neuburger, Markus; Wagner, Trixie; Quitschau, Melanie; Hamburger, Matthias; Potterat, Olivier
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 6
• Pages of publication: 1354 - 1357
• a: 50.084 ± 0.004 Å
• b: 5.9938 ± 0.0006 Å
• c: 13.2247 ± 0.001 Å
• α: 90°
• β: 105.051 ± 0.004°
• γ: 90°
• Cell volume: 3833.8 ± 0.6 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.104
• Residual factor for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections: 0.116
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9263
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No