Information card for entry 7122940

Structure parameters

• Chemical name: 4,7-dimethyl-1,5-bis(3-(trifluoromethyl)phenyl)-9-oxa-2,3-diazabicyclo[3.3.1]non-3-ene
• Formula: C22 H20 F6 N2 O
• Calculated formula: C22 H20 F6 N2 O
• Title of publication: Acetylene-based two-step diastereoselective synthesis of bridgehead dihydro-oxadiazines using ketones and hydrazine as the only reactants
• Authors of publication: Schmidt, Elena; Semenova, Nadezhda; Ivanova, Elena; Tatarinova, Inna; Ushakov, Igor; Vashchenko, A. V.; Trofimov, Boris
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 9.291 ± 0.008 Å
• b: 10.358 ± 0.01 Å
• c: 11.84 ± 0.01 Å
• α: 77.15 ± 0.03°
• β: 85.43 ± 0.03°
• γ: 72.57 ± 0.06°
• Cell volume: 1059.8 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 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: 0.1057
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No