Information card for entry 4518841

Structure parameters

• Formula: C21 H35 Cl N4 O3 Se Si2
• Calculated formula: C21 H35 Cl N4 O3 Se Si2
• SMILES: [Se]1[C@@H](n2cnc3c(Cl)ncnc23)[C@H]2O[Si](O[Si](O[C@@H]2C1)(C(C)C)C(C)C)(C(C)C)C(C)C.[Se]1[C@H](n2cnc3c(Cl)ncnc23)[C@@H]2O[Si](O[Si](O[C@H]2C1)(C(C)C)C(C)C)(C(C)C)C(C)C
• Title of publication: Synthesis of 4-Selenothreofuranose Derivatives via Pummerer-Type Reactions of trans-3,4-Dioxygenated Tetrahydroselenophenes Mediated by a Selenonium Intermediate
• Authors of publication: Iwaoka, Michio; Hiyoshi, Yuta; Arai, Shota; Ito, Takeru
• Journal of publication: ACS Omega
• Year of publication: 2021
• a: 17.1759 ± 0.0003 Å
• b: 18.9809 ± 0.0004 Å
• c: 19.2456 ± 0.0003 Å
• α: 71.1697 ± 0.0016°
• β: 82.1883 ± 0.0013°
• γ: 65.9852 ± 0.0017°
• Cell volume: 5424.41 ± 0.19 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No