Information card for entry 2311294

Structure parameters

• Common name: 3-(bromoacetyl)-6-chloro-2H-chromen-2-one
• Chemical name: 3-Bromoacetyl-6-chloro-2<i>H</i>-1-benzopyran-2-one
• Formula: C11 H6 Br Cl O3
• Calculated formula: C11 H6 Br Cl O3
• SMILES: BrCC(=O)c1c(=O)oc2c(c1)cc(Cl)cc2
• Title of publication: Crystal structure of 3-bromo-acetyl-6-chloro-2H-1-benzo-pyran-2-one.
• Authors of publication: Chennuru, Ramanaiah; Maddimsetti, Balaji; Gundlapalli, Suman; Babu, R. Ravi Chandra; Mahapatra, Sudarshan
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2015
• Journal volume: 71
• Journal issue: Pt 8
• Pages of publication: o615 - 6
• a: 12.577 ± 0.0002 Å
• b: 5.7977 ± 0.0001 Å
• c: 14.839 ± 0.0003 Å
• α: 90°
• β: 94.679 ± 0.002°
• γ: 90°
• Cell volume: 1078.42 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0762
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No