Information card for entry 7155307

Structure parameters

• Formula: C35 H55 N O Se
• Calculated formula: C35 H55 N O Se
• SMILES: [Se](CC[C@@]12CC[C@]3([C@@]4(CC[C@H]5C([C@@H](OCC=C)CC[C@@]5([C@H]4CC[C@@H]3[C@H]1[C@@H](CC2)C(=C)C)C)(C)C)C)C)C#N
• Title of publication: Synthesis of 28a-homoselenolupanes and 28a-homoselenolupane saponins.
• Authors of publication: Sidoryk, Katarzyna; Rárová, Lucie; Oklešťková, Jana; Pakulski, Zbigniew; Strnad, Miroslav; Cmoch, Piotr; Luboradzki, Roman
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 43
• Pages of publication: 10238 - 10248
• a: 13.729 ± 0.002 Å
• b: 8.3619 ± 0.0009 Å
• c: 14.594 ± 0.003 Å
• α: 90°
• β: 114.96 ± 0.02°
• γ: 90°
• Cell volume: 1518.9 ± 0.5 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1157
• Residual factor for significantly intense reflections: 0.0895
• Weighted residual factors for significantly intense reflections: 0.228
• Weighted residual factors for all reflections included in the refinement: 0.2644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No