Information card for entry 8101930

Structure parameters

• Chemical name: 5-fluoro-1-benzyluracil
• Formula: C11 H9 F N2 O2
• Calculated formula: C11 H9 F N2 O2
• SMILES: FC1C(=O)NC(=O)N(Cc2ccccc2)C=1
• Title of publication: Crystal structure of 5-fluoro-1-benzyluracil, (C~6~H~5~)CH~2~(C~4~N~2~H~2~FO~2~)
• Authors of publication: Ding, J.-C.; Liu, M.-C.; Zhang, L.-J.; Wu, H.-Y.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2006
• Journal volume: 221
• Journal issue: 1
• Pages of publication: 83 - 84
• a: 5.9762 ± 0.0009 Å
• b: 8.5082 ± 0.0013 Å
• c: 10.3156 ± 0.0015 Å
• α: 106.634 ± 0.003°
• β: 93.496 ± 0.003°
• γ: 96.417 ± 0.003°
• Cell volume: 497.03 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No