Information card for entry 2209925

Structure parameters

• Common name: 3-(2-Bromophenyl)isocoumarin
• Chemical name: 3-(2-Bromophenyl)isocoumarin
• Formula: C15 H9 Br O2
• Calculated formula: C15 H9 Br O2
• SMILES: Brc1c(c2oc(=O)c3ccccc3c2)cccc1
• Title of publication: 3-(2-Bromophenyl)isocoumarin
• Authors of publication: Saeed, Aamer; Eide, van der Edwin; Parvez, Masood
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3262 - o3263
• a: 12.595 ± 0.006 Å
• b: 12.128 ± 0.009 Å
• c: 7.699 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1176 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes