Information card for entry 2219099

Structure parameters

• Common name: 2-Bromo-1-(4-methylphenyl)-3-phenylprop-2-en-1-one
• Formula: C16 H13 Br O
• Calculated formula: C16 H13 Br O
• SMILES: Br\C(=C/c1ccc(cc1)C)C(=O)c1ccccc1
• Title of publication: 2-Bromo-1-(4-methylphenyl)-3-phenylprop-2-en-1-one
• Authors of publication: Fun, Hoong-Kun; Jebas, Samuel Robinson; Patil, P. S.; Karthikeyan, M. S.; Dharmaprakash, S. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1559
• a: 8.7192 ± 0.0002 Å
• b: 11.5819 ± 0.0002 Å
• c: 26.4769 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2673.77 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0835
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes