Information card for entry 2208528

Structure parameters

• Formula: C16 H12 Br Cl O2
• Calculated formula: C16 H12 Br Cl O2
• SMILES: c1(ccc(cc1)C(=O)/C(=C/c1ccc(cc1)OC)Br)Cl
• Title of publication: 2-Bromo-1-chlorophenyl-3-(4-methoxyphenyl)prop-2-en-1-one
• Authors of publication: Harrison, William T. A.; Yathirajan, H. S.; Sarojini, B. K.; Narayana, B.; Vijaya Raj, K. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1578 - o1579
• a: 13.9793 ± 0.0003 Å
• b: 8.878 ± 0.0001 Å
• c: 11.487 ± 0.0003 Å
• α: 90°
• β: 96.7094 ± 0.001°
• γ: 90°
• Cell volume: 1415.87 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0301
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0578
• Weighted residual factors for all reflections included in the refinement: 0.0603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes