Information card for entry 2227063

Structure parameters

• Chemical name: (5-Bromo-2-methylphenyl)(4-ethoxyphenyl)methanone
• Formula: C16 H15 Br O2
• Calculated formula: C16 H15 Br O2
• SMILES: Brc1ccc(C)c(c1)C(=O)c1ccc(OCC)cc1
• Title of publication: (5-Bromo-2-methylphenyl)(4-ethoxyphenyl)methanone
• Authors of publication: Shi, Yong-Heng; Zhao, Gui-Long; Shao, Hua; Liu, Wei; Xu, Wei-Ren
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2038
• a: 9.573 ± 0.0019 Å
• b: 13.188 ± 0.003 Å
• c: 22.205 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2803.4 ± 1 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 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: 0.0481
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes