Information card for entry 7064016

Structure parameters

• Formula: C21 H14 Cl3 N O2
• Calculated formula: C21 H14 Cl3 N O2
• Title of publication: Regio- and stereoselective synthesis of 5-(trichloromethyl)-isoxazolines
• Authors of publication: Efimov, Ilya V.; Sokolov, Vladislav A.; Vasilyev, Aleksander V.; Kumar, Yogesh; Khushal,; D’Alterio, Massimo Christian; Talarico, Giovanni; Voskressensky, Leonid G.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2025
• Journal volume: 49
• Journal issue: 41
• Pages of publication: 17987 - 17996
• a: 11.4185 ± 0.0012 Å
• b: 13.3983 ± 0.0014 Å
• c: 14.4111 ± 0.0015 Å
• α: 91.529 ± 0.004°
• β: 108.508 ± 0.004°
• γ: 113.373 ± 0.004°
• Cell volume: 1889.4 ± 0.4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0851
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for significantly intense reflections: 0.2348
• Weighted residual factors for all reflections included in the refinement: 0.2381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No