Information card for entry 4034876

Structure parameters

• Formula: C31 H39 Br Cl2 O7
• Calculated formula: C31 H39 Br Cl2 O7
• 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: 18.622 ± 0.003 Å
• b: 14.558 ± 0.002 Å
• c: 13.376 ± 0.002 Å
• α: 90°
• β: 124.061 ± 0.002°
• γ: 90°
• Cell volume: 3004.1 ± 0.8 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0865
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1364
• Weighted residual factors for all reflections included in the refinement: 0.1495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No