Information card for entry 2235029

Structure parameters

• Chemical name: 1-(5-Bromo-1-benzofuran-2-yl)ethanone
• Formula: C10 H7 Br O2
• Calculated formula: C10 H7 Br O2
• SMILES: Brc1ccc2oc(cc2c1)C(=O)C
• Title of publication: 1-(5-Bromo-1-benzofuran-2-yl)ethanone
• Authors of publication: Fun, Hoong-Kun; Quah, Ching Kheng; Abdel-Aziz, Hatem A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1682
• a: 10.8301 ± 0.0002 Å
• b: 7.463 ± 0.0001 Å
• c: 21.7213 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1755.62 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0534
• Weighted residual factors for all reflections included in the refinement: 0.0577
• 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