Information card for entry 2019958

Structure parameters

• Common name: chalcone
• Chemical name: (<i>E</i>)-1-([1,1'-Biphenyl]-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one
• Formula: C21 H15 N O3
• Calculated formula: C21 H15 N O3
• SMILES: O=N(=O)c1cc(ccc1)/C=C/C(=O)c1ccc(cc1)c1ccccc1
• Title of publication: Crystal structure of (E)-1-([1,1′-biphenyl]-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one
• Authors of publication: Shanthi, D.; Vidhyasagar, T.; Rajeswari, K.; Kayalvizhi, M.; Vasuki, G.; Thiruvalluvar, A.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 2
• Pages of publication: o119
• a: 17.6546 ± 0.0005 Å
• b: 6.1464 ± 0.0002 Å
• c: 30.0234 ± 0.0009 Å
• α: 90°
• β: 99.899 ± 0.004°
• γ: 90°
• Cell volume: 3209.4 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes