Information card for entry 2239580

Structure parameters

• Common name: bromophenyl enone
• Chemical name: 3-(4-Bromophenyl)cyclopent-2-en-1-one
• Formula: C11 H9 Br O
• Calculated formula: C11 H9 Br O
• SMILES: O=C1CCC(=C1)c1ccc(cc1)Br
• Title of publication: 3-(4-Bromophenyl)cyclopent-2-en-1-one
• Authors of publication: Shurdha, Endrit; Dees, Kelsey; Miller, Hannah A.; Iacono, Scott T.; Balaich, Gary J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 6
• Pages of publication: o692 - o693
• a: 10.0219 ± 0.0012 Å
• b: 9.7818 ± 0.0011 Å
• c: 9.9945 ± 0.0012 Å
• α: 90°
• β: 107.438 ± 0.0014°
• γ: 90°
• Cell volume: 934.76 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0346
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0532
• Weighted residual factors for all reflections included in the refinement: 0.0573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes