Information card for entry 4034874

Structure parameters

• Formula: C26 H40 O5.25 Si
• Calculated formula: C26 H40 O5.0625 Si
• SMILES: C(C)(C)(C)[Si](C)(C)O[C@@H]1C[C@H]2CC(=O)[C@H]3[C@]4(CCC(=O)[C@@]4(C)CC4=COC[C@]2([C@H]34)CC1)O.O
• Title of publication: Total Synthesis and Biological Evaluation of 19-Hydroxysarmentogenin-3 -O-α-l-rhamnoside, Trewianin, and Their Aglycons.
• Authors of publication: Urabe, Daisuke; Nakagawa, Yuki; Mukai, Ken; Fukushima, Kei-Ichiro; Aoki, Naoto; Itoh, Hiroaki; Nagatomo, Masanori; Inoue, Masayuki
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 22
• Pages of publication: 13888 - 13910
• a: 28.813 ± 0.002 Å
• b: 28.813 ± 0.002 Å
• c: 6.1244 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5084.4 ± 0.8 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 4
• Space group number: 79
• Hermann-Mauguin space group symbol: I 4
• Hall space group symbol: I 4
• Residual factor for all reflections: 0.0699
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1425
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No