Information card for entry 7151795

Structure parameters

• Formula: C75 H79 Cl8 F9 N6 O9 S3
• Calculated formula: C75 H79 Cl8 F9 N6 O9 S3
• 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: 13.531 ± 0.002 Å
• b: 17.185 ± 0.002 Å
• c: 19.511 ± 0.002 Å
• α: 108.267 ± 0.013°
• β: 106.724 ± 0.013°
• γ: 101.091 ± 0.014°
• Cell volume: 3921.8 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0942
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1666
• Weighted residual factors for all reflections included in the refinement: 0.1843
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No