Information card for entry 4518843

Structure parameters

• Common name: 2b
• Chemical name: (3R,4R/3S,4S)-Tetrahydroselenophene-3,4-diyl dibenzoate
• Formula: C18 H16 O4 Se
• Calculated formula: C18 H16 O4 Se
• SMILES: [Se]1C[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1
• 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: 11.39 ± 0.003 Å
• b: 5.9749 ± 0.0019 Å
• c: 12.292 ± 0.003 Å
• α: 90°
• β: 107.52 ± 0.03°
• γ: 90°
• Cell volume: 797.7 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1855
• Residual factor for significantly intense reflections: 0.1348
• Weighted residual factors for significantly intense reflections: 0.3477
• Weighted residual factors for all reflections included in the refinement: 0.3988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No