Information card for entry 7151794

Structure parameters

• Formula: C17 H23 F3 N2 O3 S
• Calculated formula: C17 H23 F3 N2 O3 S
• SMILES: C1(=[N+](C(Nc2c1cccc2)C)C1CCCCC1)C.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Synthesis of a family of 3-alkyl- or 3-aryl-substituted 1,2-dihydroquinazolinium salts and their isomerization to 4-iminium-1,2,3,4-tetrahydroquinolines.
• Authors of publication: Vicente, José; Chicote, María Teresa; Martínez-Martínez, Antonio Jesús; Bautista, Delia; Jones, Peter G.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 7
• Pages of publication: 2279 - 2285
• a: 10.9025 ± 0.0011 Å
• b: 13.0141 ± 0.0013 Å
• c: 13.1294 ± 0.0014 Å
• α: 90°
• β: 96.094 ± 0.002°
• γ: 90°
• Cell volume: 1852.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No