Information card for entry 2243575

Structure parameters

• Common name: 4'-Dimethylamino,3-nitrochalcone
• Chemical name: 1-[4-(Dimethylamino)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one
• Formula: C17 H16 N2 O3
• Calculated formula: C17 H16 N2 O3
• SMILES: O=C(/C=C/c1cc(N(=O)=O)ccc1)c1ccc(N(C)C)cc1
• 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: 17.3171 ± 0.0007 Å
• b: 7.0708 ± 0.0003 Å
• c: 11.3487 ± 0.0004 Å
• α: 90°
• β: 90.761 ± 0.003°
• γ: 90°
• Cell volume: 1389.48 ± 0.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.04 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: 0.0593
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes