Information card for entry 4021980

Structure parameters

• Formula: C38 H39 N5 O5
• Calculated formula: C38 H39 N5 O5
• SMILES: C1(=O)NC(=O)N(C2=C1c1ccccc1C(O2)(c1ccc(cc1)C)c1ccc(cc1)C)CCCC.CC(=O)Nc1cccc(NC(=O)C)n1
• 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: 9.745 ± 0.004 Å
• b: 10.385 ± 0.004 Å
• c: 17.013 ± 0.007 Å
• α: 85.174 ± 0.007°
• β: 88.923 ± 0.008°
• γ: 80.529 ± 0.007°
• Cell volume: 1692.3 ± 1.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0877
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1426
• 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