Information card for entry 4021979

Structure parameters

• Formula: C31 H30 Cl3 F3 N2 O6 S
• Calculated formula: C31 H30 Cl3 F3 N2 O6 S
• SMILES: [N+]1(=C2OC(c3c(C2=C(NC1=O)O)cccc3)(c1ccc(cc1)C)c1ccc(cc1)C)CCCC.C(Cl)(Cl)Cl.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Barbituric Acid as a Substituent at Aryl Methylium Ions
• Authors of publication: Stefan Spange; Mirko Bauer; Bernhard Walfort; Heinrich Lang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 7850 - 7853
• a: 11.768 ± 0.003 Å
• b: 23.204 ± 0.005 Å
• c: 12.531 ± 0.003 Å
• α: 90°
• β: 92.748 ± 0.004°
• γ: 90°
• Cell volume: 3417.7 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.1545
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 0.75
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No