Information card for entry 1506212

Structure parameters

• Common name: compound 9
• Chemical name: Pentacoordinate 1,2-thiazetidine
• Formula: C25 H15 F12 N O2 S
• Calculated formula: C25 H15 F12 N O2 S
• SMILES: S12(OC(c3c2cccc3)(C(F)(F)F)C(F)(F)F)(=O)N(C(C1c1ccccc1)(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: 10.371 ± 0.004 Å
• b: 16.811 ± 0.007 Å
• c: 14.108 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2459.7 ± 1.7 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0249
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0569
• Weighted residual factors for all reflections included in the refinement: 0.0572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No