Information card for entry 2203540

Structure parameters

• Chemical name: 1-Benzyluracil
• Formula: C11 H10 N2 O2
• Calculated formula: C11 H10 N2 O2
• SMILES: O=C1N(Cc2ccccc2)C=CC(=O)N1
• Title of publication: 1-Benzyluracil
• Authors of publication: Jin-Chang Ding; Miao-Chang Liu; Hua-Yue Wu; Mao-Lin Hu; Hong-Ping Xiao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: o837 - o838
• a: 6.5304 ± 0.0004 Å
• b: 6.9483 ± 0.0003 Å
• c: 10.9214 ± 0.0006 Å
• α: 90°
• β: 101.934 ± 0.002°
• γ: 90°
• Cell volume: 484.85 ± 0.05 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.266
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes