Information card for entry 4518844

Structure parameters

• Common name: 4b'
• Chemical name: (3R,4R/3S,4S)-Tetrahydroselenophene-2,3,4-triyl tribenzoate
• Formula: C25 H20 O6 Se
• Calculated formula: C25 H20 O6 Se
• SMILES: [Se]1C[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.[Se]1C[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
• 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: 9.7088 ± 0.0011 Å
• b: 10.2175 ± 0.0009 Å
• c: 21.667 ± 0.002 Å
• α: 90°
• β: 96.632 ± 0.004°
• γ: 90°
• Cell volume: 2135 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No