Information card for entry 1507507

Structure parameters

• Chemical name: trans-4'-phenyl-3,3,3',3'-tetrakis(trifluoromethyl)-3H- spiro[[2,1]benzoxaselenole-1λ4,1'-[1,2]-selenazetidine]
• Formula: C25 H15 F12 N O Se
• Calculated formula: C25 H15 F12 N O Se
• SMILES: [Se]12(OC(c3c2cccc3)(C(F)(F)F)C(F)(F)F)N(C(C1c1ccccc1)(C(F)(F)F)C(F)(F)F)c1ccccc1
• Title of publication: Synthesis, Crystal Structure, and Thermolysis of the First Tetracoordinate 1λ4,2-Selenazetidines: Aziridine Formation Reaction from a Four-Membered Heterocycle Bearing Highly Coordinate Selenium
• Authors of publication: Kano, Naokazu; Daicho, Yuya; Nakanishi, Nobuhito; Kawashima, Takayuki
• Journal of publication: Organic Letters
• Year of publication: 2001
• Journal volume: 3
• Journal issue: 5
• Pages of publication: 691
• a: 9.701 ± 0.0002 Å
• b: 15.335 ± 0.0005 Å
• c: 16.841 ± 0.0005 Å
• α: 90°
• β: 101.446 ± 0.002°
• γ: 90°
• Cell volume: 2455.52 ± 0.12 ų
• Cell temperature: 150.2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 2.154
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No