Information card for entry 2215233

Structure parameters

• Chemical name: 3-(Bromoacetyl)coumarin
• Formula: C11 H7 Br O3
• Calculated formula: C11 H7 Br O3
• SMILES: BrCC(=O)c1cc2c(oc1=O)cccc2
• Title of publication: 3-(Bromoacetyl)coumarin: a second <i>P</i>2~1~/<i>c</i> modification
• Authors of publication: Sparkes, Hazel A.; Howard, Judith A. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3895 - o3895
• a: 5.2932 ± 0.0001 Å
• b: 18.4568 ± 0.0005 Å
• c: 9.7473 ± 0.0003 Å
• α: 90°
• β: 98.768 ± 0.001°
• γ: 90°
• Cell volume: 941.14 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.029
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0588
• Weighted residual factors for all reflections included in the refinement: 0.0611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes