Information card for entry 2210173

Structure parameters

• Common name: 1-(4-Bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
• Chemical name: 1-(4-Bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
• Formula: C16 H13 Br O2
• Calculated formula: C16 H13 Br O2
• SMILES: Brc1ccc(cc1)C(=O)/C=C/c1ccc(OC)cc1
• Title of publication: 1-(4-Bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
• Authors of publication: Venkataraya Shettigar; Mohd Mustaqim Rosli; Hoong-Kun Fun; Ibrahim Abdul Razak; P. S. Patil; S. M. Dharmaprakash
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o4128 - o4129
• a: 15.7797 ± 0.0003 Å
• b: 5.8463 ± 0.0001 Å
• c: 32.4291 ± 0.0006 Å
• α: 90°
• β: 119.088 ± 0.001°
• γ: 90°
• Cell volume: 2614.35 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0669
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes