Information card for entry 7128967

Structure parameters

• Chemical name: '(S)-1-oxo-1-(2-(trifluoromethyl)hydrazineyl)propan-2-aminium chloride'
• Formula: C4 H9 Cl F3 N3 O
• Calculated formula: C4 H9 Cl F3 N3 O
• SMILES: O=C(NNC(F)(F)F)[C@@H]([NH3+])C.[Cl-]
• Title of publication: Synthesis of <i>N</i>-CF₃ hydrazines through radical trifluoromethylation of azodicarboxylates.
• Authors of publication: Cao, Tingting; Retailleau, Pascal; Milcent, Thierry; Crousse, Benoît
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 80
• Pages of publication: 10351 - 10354
• a: 4.977 ± 0.0003 Å
• b: 7.7308 ± 0.0006 Å
• c: 11.6315 ± 0.0012 Å
• α: 90°
• β: 90.771 ± 0.007°
• γ: 90°
• Cell volume: 447.5 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No