Information card for entry 1506211

Structure parameters

• Common name: Compound 8
• Chemical name: Tetracoordinate thiazetidine
• Formula: C25 H15 F12 N O S
• Calculated formula: C25 H15 F12 N O S
• SMILES: [S@]12(OC(c3c2cccc3)(C(F)(F)F)C(F)(F)F)N(C([C@@H]1c1ccccc1)(C(F)(F)F)C(F)(F)F)c1ccccc1.[S@@]12(OC(c3c2cccc3)(C(F)(F)F)C(F)(F)F)N(C([C@H]1c1ccccc1)(C(F)(F)F)C(F)(F)F)c1ccccc1
• Title of publication: A potential intermediate for the aza-Corey-Chaykovsky reaction: synthesis, structure, and thermolysis of a pentacoordinate 1,2-thiazetidine 1-oxide.
• Authors of publication: Kano, Naokazu; Daicho, Yuya; Kawashima, Takayuki
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 20
• Pages of publication: 4625 - 4627
• a: 34.902 ± 0.009 Å
• b: 9.072 ± 0.002 Å
• c: 33.401 ± 0.009 Å
• α: 90°
• β: 109.749 ± 0.001°
• γ: 90°
• Cell volume: 9954 ± 4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0748
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No