Information card for entry 2023409

Structure parameters

• Chemical name: <i>tert</i>-Butyl[1-(2,6-difluorophenyl)-2-phenylethyl]azanium chloride
• Formula: C18 H22 Cl F2 N
• Calculated formula: C18 H22 Cl F2 N
• SMILES: [Cl-].Fc1c(C([NH2+]C(C)(C)C)Cc2ccccc2)c(F)ccc1
• Title of publication: Synthesis and crystal structures of five fluorinated diphenidine derivatives.
• Authors of publication: Mewis, Ryan E.; Hulme, Matthew C.; Marron, Jack; Langley, Stuart K.; Sutcliffe, Oliver B.; Benjamin, Sophie L.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2025
• Journal volume: 81
• Journal issue: Pt 3
• Pages of publication: 229 - 234
• a: 11.3115 ± 0.0006 Å
• b: 10.54 ± 0.0005 Å
• c: 14.8039 ± 0.0007 Å
• α: 90°
• β: 105.044 ± 0.005°
• γ: 90°
• Cell volume: 1704.48 ± 0.15 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0704
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No