Information card for entry 1501821

Structure parameters

• Formula: C27.5 H48 O5.5
• Calculated formula: C27.5 H48 O5.5
• SMILES: OC[C@@H](CC[C@@H]([C@H]([C@H]1[C@@H](O)C[C@@H]2[C@]1(C)C[C@@H](O)[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)O)C.CO
• Title of publication: Structure and absolute configuration of helosides A and B, new saponins from Chamaelirium luteum.
• Authors of publication: Challinor, Victoria L.; Stuthe, Julia M. U.; Bernhardt, Paul V.; Lehmann, Reginald P.; Kitching, William; De Voss, James J.
• Journal of publication: Journal of natural products
• Year of publication: 2011
• Journal volume: 74
• Journal issue: 7
• Pages of publication: 1557 - 1560
• a: 6.1059 ± 0.0001 Å
• b: 12.3606 ± 0.0002 Å
• c: 34.9384 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2636.89 ± 0.08 ų
• Cell temperature: 293 ± 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: 0.0637
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1813
• Weighted residual factors for all reflections included in the refinement: 0.1866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No