Information card for entry 2224752

Structure parameters

• Chemical name: 3-(3-Bromobenzyl)isoquinolin-1(2<i>H</i>)-one
• Formula: C16 H12 Br N O
• Calculated formula: C16 H12 Br N O
• SMILES: Brc1cc(Cc2[nH]c(=O)c3c(c2)cccc3)ccc1
• Title of publication: 3-(3-Bromobenzyl)isoquinolin-1(2<i>H</i>)-one
• Authors of publication: Ali, Farukh Iftakhar; Babar, Tariq Mahmood; Rama, Nasim Hasan; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o16
• a: 4.5858 ± 0.0004 Å
• b: 9.4976 ± 0.0007 Å
• c: 14.8296 ± 0.0011 Å
• α: 88.698 ± 0.006°
• β: 83.829 ± 0.006°
• γ: 86.529 ± 0.006°
• Cell volume: 640.88 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0267
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.0683
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes