Information card for entry 2242636

Structure parameters

• Chemical name: (<i>E</i>)-1-(Anthracen-9-yl)-3-(4-nitrophenyl)prop-2-en-1-one
• Formula: C23 H15 N O3
• Calculated formula: C23 H15 N O3
• SMILES: N(=O)(=O)c1ccc(/C=C/C(=O)c2c3ccccc3cc3ccccc23)cc1
• Title of publication: Crystal structure, spectroscopic characterization and DFT study of two new linear fused-ring chalcones
• Authors of publication: Zainuri, Dian Alwani; Razak, Ibrahim Abdul; Arshad, Suhana
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 10
• Pages of publication: 1427 - 1432
• a: 12.9197 ± 0.0014 Å
• b: 12.7282 ± 0.0013 Å
• c: 10.9016 ± 0.0012 Å
• α: 90°
• β: 105.212 ± 0.002°
• γ: 90°
• Cell volume: 1729.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0789
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes