Information card for entry 4037754

Structure parameters

• Formula: C48 H75.08 N0.5 O17.79
• Calculated formula: C48 H69.5 N0.5 O17.7895
• SMILES: C1C[C@@H](CC2=CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3C[C@@H]([C@@]1([C@H](C)C(=O)CCC(C)C)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)OC(=O)c1ccc(cc1)OC)OC(=O)C)C)O.N#CC.O.O.O
• Title of publication: Computational and Experimental Analysis on the Conformational Preferences of Anticancer Saponin OSW-1
• Authors of publication: Fukaya, Keisuke; Urabe, Daisuke; Hiraizumi, Masato; Noguchi, Keiichi; Matsumoto, Takashi; Sakurai, Kaori
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2019
• a: 6.5917 ± 0.001 Å
• b: 29.503 ± 0.005 Å
• c: 50.546 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9830 ± 3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• 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: 0.0887
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.2001
• Weighted residual factors for all reflections included in the refinement: 0.2219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No