Information card for entry 2005234

Structure parameters

• Formula: C11 H7 Br O3
• Calculated formula: C11 H7 Br O3
• SMILES: Brc1ccc2c(c1)cc(c(=O)o2)C(=O)C
• Title of publication: 3-Acetyl-6-bromocoumarin
• Authors of publication: Kokila, M. K.; Puttaraja; Kulkarni, M. V.; Shivaprakash, N. C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 8
• Pages of publication: 2078 - 2081
• a: 4.029 ± 0.001 Å
• b: 11.125 ± 0.002 Å
• c: 11.775 ± 0.001 Å
• α: 97.339 ± 0.009°
• β: 99.948 ± 0.009°
• γ: 90.04 ± 0.01°
• Cell volume: 515.45 ± 0.16 ų
• Cell temperature: 300 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 significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.067
• Goodness-of-fit parameter for significantly intense reflections: 1.298
• Diffraction radiation wavelength: 0.7093 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No