Information card for entry 2243574

Structure parameters

• Common name: 3'-nitrochalcone
• Chemical name: 1-(3-Nitrophenyl)-3-phenylprop-2-en-1-one
• Formula: C15 H11 N O3
• Calculated formula: C15 H11 N O3
• SMILES: O=C(/C=C/c1ccccc1)c1cc(N(=O)=O)ccc1
• Title of publication: Crystal structures of three functionalized chalcones: 4'-dimethylamino-3-nitrochalcone, 3-dimethylamino-3'-nitrochalcone and 3'-nitrochalcone
• Authors of publication: Hall, Charlie L.; Hamilton, Victoria; Potticary, Jason; Cremeens, Matthew E.; Pridmore, Natalie E.; Sparkes, Hazel A.; D'ambruoso, Gemma D.; Warren, Stephen D.; Matsumoto, Masaomi; Hall, Simon R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 10
• Pages of publication: 1599 - 1604
• a: 14.7856 ± 0.0008 Å
• b: 15.9841 ± 0.0009 Å
• c: 10.3188 ± 0.0006 Å
• α: 90°
• β: 99.21 ± 0.004°
• γ: 90°
• Cell volume: 2407.2 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.01 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: 0.1002
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1411
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes