Information card for entry 2223538

Structure parameters

• Chemical name: 3-(3-Bromobenzyl)-1<i>H</i>-isochromen-1-one
• Formula: C16 H11 Br O2
• Calculated formula: C16 H11 Br O2
• SMILES: Brc1cc(Cc2oc(=O)c3c(c2)cccc3)ccc1
• Title of publication: 3-(3-Bromobenzyl)-1<i>H</i>-isochromen-1-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: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2511
• a: 7.4508 ± 0.0005 Å
• b: 8.1824 ± 0.0006 Å
• c: 11.3663 ± 0.0008 Å
• α: 90.13 ± 0.006°
• β: 98.392 ± 0.007°
• γ: 113.844 ± 0.008°
• Cell volume: 625.58 ± 0.09 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0267
• Residual factor for significantly intense reflections: 0.0203
• Weighted residual factors for significantly intense reflections: 0.0443
• Weighted residual factors for all reflections included in the refinement: 0.0448
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes