Information card for entry 8107024

Structure parameters

• Formula: C18 H19 N O3 S
• Calculated formula: C18 H19 N O3 S
• Title of publication: Crystal structure of 5-((4-bromophenyl)(2-hydroxy-6-oxocyclohex-1-en-1-yl)methyl)-6-hydroxy-1,3-dimethylpyrimidine-2,4(1H,3H)-dione, C19H19BrN2O5
• Authors of publication: Barakat, Assem; Ali, M.; Al-Majid, Abdullah Mohammed; Islam, Mohammad Shahidul; Ghabbour, Hazem A.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 3
• Pages of publication: 843 - 845
• a: 7.71 ± 0.002 Å
• b: 5.701 ± 0.002 Å
• c: 19.053 ± 0.006 Å
• α: 90°
• β: 99.031 ± 0.006°
• γ: 90°
• Cell volume: 827.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No