Information card for entry 7150364

Structure parameters

• Common name: 6,7-Bis(trifluoromethyl)-2,4-diazabicyclo(3.2.0)heptan-3-one
• Chemical name: 6,7-Bis(trifluoromethyl)-2,4-diazabicyclo[3.2.0]heptan-3-one
• Formula: C7 H6 F6 N2 O
• Calculated formula: C7 H6 F6 N2 O
• SMILES: [C@@H]12[C@@H]([C@H]([C@@H]1C(F)(F)F)C(F)(F)F)NC(=O)N2.[C@H]12[C@H]([C@@H]([C@H]1C(F)(F)F)C(F)(F)F)NC(=O)N2
• Title of publication: 1H-1,3-diazepines, 5H-1,3-diazepines, 1,3-diazepinones, and 2,4-diazabicyclo[3.2.0]heptenes.
• Authors of publication: Reisinger, Ales; Koch, Rainer; Bernhardt, Paul V.; Wentrup, Curt
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2004
• Journal volume: 2
• Journal issue: 8
• Pages of publication: 1227 - 1238
• a: 13.243 ± 0.003 Å
• b: 5.6585 ± 0.0005 Å
• c: 13.304 ± 0.003 Å
• α: 90°
• β: 116.61 ± 0.01°
• γ: 90°
• Cell volume: 891.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0909
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No