Information card for entry 2237819

Structure parameters

• Chemical name: (2<i>E</i>)-1-(4-Chlorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one
• Formula: C15 H10 Cl N O3
• Calculated formula: C15 H10 Cl N O3
• SMILES: Clc1ccc(C(=O)/C=C/c2ccc(N(=O)=O)cc2)cc1
• Title of publication: (2<i>E</i>)-1-(4-Chlorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one
• Authors of publication: Yamuna, T. S.; Yathirajan, H. S.; Jasinski, Jerry P.; Keeley, Amanda C.; Narayana, B.; Sarojini, B. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o790 - o791
• a: 42.9266 ± 0.0017 Å
• b: 5.9741 ± 0.0003 Å
• c: 5.068 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1299.68 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes